MMsINC Database Search


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MMsINC code: MMs03092017

Type: Neutral
Formula: C₂₃H₂₆O₅

SMILES:

O(C)c1cc(OC)c(C(=O)\C=C\c2ccc(OC)cc2)c(O)c1CC=C(C)C

InChI:

InChI=1/C23H26O5/c1-15(2)6-12-18-20(27-4)14-21(28-5)22(23(18)25)19(24)13-9-16-7-10-17(26-3)11-8-16/h6-11,13-14,25H,12H2,1-5H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.633 kcal/mol

Physical Properties
Molecular Weight: 382.456 g/mol	logS: -5.57166	SlogP: 4.82277	Reactive groups: 1

Topological Properties
Globularity: 0.100076	Sterimol/B1: 2.45587	Sterimol/B2: 3.27017	Sterimol/B3: 5.35386
Sterimol/B4: 9.70108	Sterimol/L: 18.9729

Surface and Volume Properties
Accessible surface: 706.574	Positive charged surface: 507.235	Negative charged surface: 199.338	Volume: 383.5
Hydrophobic surface: 629.143	Hydrophilic surface: 77.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.