MMsINC Database Search


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MMsINC code: MMs02505015

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2c(cc(O)cc2)C(C)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18O4/c1-10-13-9-12(18)5-7-14(13)21-17(10)11-4-6-15(19-2)16(8-11)20-3/h4-10,17-18H,1-3H3/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3246 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.32761	SlogP: 3.7421	Reactive groups: 0

Topological Properties
Globularity: 0.0967949	Sterimol/B1: 2.28743	Sterimol/B2: 3.41947	Sterimol/B3: 4.07773
Sterimol/B4: 8.08463	Sterimol/L: 13.8017

Surface and Volume Properties
Accessible surface: 523.229	Positive charged surface: 380.038	Negative charged surface: 143.191	Volume: 276.625
Hydrophobic surface: 418.625	Hydrophilic surface: 104.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.