MMsINC Database Search


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MMsINC code: MMs02890666

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

Oc1ccc(cc1)C(CCc1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C21H20O3/c22-18-8-1-15(2-9-18)3-14-21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h1-2,4-13,21-24H,3,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9984 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -4.94801	SlogP: 4.56807	Reactive groups: 0

Topological Properties
Globularity: 0.162629	Sterimol/B1: 3.42659	Sterimol/B2: 4.64	Sterimol/B3: 6.06236
Sterimol/B4: 6.28949	Sterimol/L: 15.5796

Surface and Volume Properties
Accessible surface: 595.047	Positive charged surface: 356.027	Negative charged surface: 239.02	Volume: 321
Hydrophobic surface: 440.082	Hydrophilic surface: 154.965

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.