MMsINC Database Search


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MMsINC code: MMs01701400

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)CNc1ccc(O)cc1

InChI:

InChI=1/C21H20ClNO3/c1-25-20-12-16(13-23-17-7-9-18(24)10-8-17)11-19(22)21(20)26-14-15-5-3-2-4-6-15/h2-12,23-24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.522 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.19024	SlogP: 5.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0354396	Sterimol/B1: 2.33422	Sterimol/B2: 3.3327	Sterimol/B3: 3.97819
Sterimol/B4: 8.34785	Sterimol/L: 21.0019

Surface and Volume Properties
Accessible surface: 657.575	Positive charged surface: 394.767	Negative charged surface: 262.808	Volume: 353
Hydrophobic surface: 573.342	Hydrophilic surface: 84.233

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.