MMsINC Database Search


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MMsINC code: MMs03214968

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

o1c2cc(O)ccc2cc1-c1cc(O)cc(OC)c1CC=C(C)C

InChI:

InChI=1/C20H20O4/c1-12(2)4-7-16-17(9-15(22)11-19(16)23-3)20-8-13-5-6-14(21)10-18(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7559 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -6.37083	SlogP: 5.02827	Reactive groups: 0

Topological Properties
Globularity: 0.0763273	Sterimol/B1: 2.34607	Sterimol/B2: 2.89081	Sterimol/B3: 4.82638
Sterimol/B4: 9.45114	Sterimol/L: 15.2305

Surface and Volume Properties
Accessible surface: 586.657	Positive charged surface: 396.623	Negative charged surface: 184.255	Volume: 319.375
Hydrophobic surface: 475.985	Hydrophilic surface: 110.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.