MMsINC Database Search


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MMsINC code: MMs03225963

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1C2C3CCC(C(=O)C)C3(CCC2C2(C(C1)CCCC2)C)C

InChI:

InChI=1/C21H32O2/c1-13(22)15-7-8-16-19-17(9-11-21(15,16)3)20(2)10-5-4-6-14(20)12-18(19)23/h14-17,19H,4-12H2,1-3H3/t14-,15-,16+,17-,19-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.873 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.78469	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.124125	Sterimol/B1: 2.18155	Sterimol/B2: 3.56117	Sterimol/B3: 3.70643
Sterimol/B4: 6.57066	Sterimol/L: 14.6159

Surface and Volume Properties
Accessible surface: 515.857	Positive charged surface: 369.544	Negative charged surface: 146.313	Volume: 327.5
Hydrophobic surface: 436.775	Hydrophilic surface: 79.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.