MMsINC Database Search


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MMsINC code: MMs02323013

Type: Neutral
Formula: C₂₁H₁₉ClO₂

SMILES:

Clc1ccc(cc1)CC(O)(c1ccc(cc1)C)c1ccc(O)cc1

InChI:

InChI=1/C21H19ClO2/c1-15-2-6-17(7-3-15)21(24,18-8-12-20(23)13-9-18)14-16-4-10-19(22)11-5-16/h2-13,23-24H,14H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.9 kcal/mol

Physical Properties
Molecular Weight: 338.834 g/mol	logS: -5.59943	SlogP: 5.14409	Reactive groups: 0

Topological Properties
Globularity: 0.155725	Sterimol/B1: 3.34672	Sterimol/B2: 4.24505	Sterimol/B3: 4.59006
Sterimol/B4: 6.45856	Sterimol/L: 16.3181

Surface and Volume Properties
Accessible surface: 571.763	Positive charged surface: 301.343	Negative charged surface: 270.419	Volume: 328.75
Hydrophobic surface: 505.313	Hydrophilic surface: 66.45

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

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.