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NCID-ZINC04705845

MMsINC code: MMs02394486

Type: Neutral
Formula: C₂₂H₃₂O₅

SMILES:

O1C2CC(C(=C)C1=O)C(OC(=O)C)C\C(=C/CC\C(=C\CCC2(O)C)\C)\C

InChI:

InChI=1/C22H32O5/c1-14-8-6-9-15(2)12-19(26-17(4)23)18-13-20(27-21(24)16(18)3)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10-,15-9+/t18-,19-,20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.56 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.493 g/mol	logS: -3.32945	SlogP: 4.0137	Reactive groups: 0

Topological Properties
Globularity: 0.2806	Sterimol/B1: 3.13015	Sterimol/B2: 4.23176	Sterimol/B3: 5.29342
Sterimol/B4: 7.04023	Sterimol/L: 14.3311

Surface and Volume Properties
Accessible surface: 578.14	Positive charged surface: 375.074	Negative charged surface: 203.066	Volume: 377.5
Hydrophobic surface: 431.129	Hydrophilic surface: 147.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.