MMsINC Database Search


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MMsINC code: MMs02460731

Type: Neutral
Formula: C₂₁H₁₉ClO₂

SMILES:

Clc1ccccc1C(c1cc(ccc1O)C)c1cc(ccc1O)C

InChI:

InChI=1/C21H19ClO2/c1-13-7-9-19(23)16(11-13)21(15-5-3-4-6-18(15)22)17-12-14(2)8-10-20(17)24/h3-12,21,23-24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.142 kcal/mol

Physical Properties
Molecular Weight: 338.834 g/mol	logS: -5.7885	SlogP: 5.54824	Reactive groups: 0

Topological Properties
Globularity: 0.607141	Sterimol/B1: 2.8231	Sterimol/B2: 3.69933	Sterimol/B3: 6.38883
Sterimol/B4: 8.89828	Sterimol/L: 11.701

Surface and Volume Properties
Accessible surface: 563.534	Positive charged surface: 305.292	Negative charged surface: 258.242	Volume: 327
Hydrophobic surface: 495.762	Hydrophilic surface: 67.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.