MMsINC Database Search


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MMsINC code: MMs01360839

Type: Neutral
Formula: C₂₁H₁₄ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)C1OC1C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H14ClNO3/c22-15-7-3-1-6-13(15)17-9-10-18(25-17)20-21(26-20)19(24)14-11-23-16-8-4-2-5-12(14)16/h1-11,20-21,23H/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1066 kcal/mol

Physical Properties
Molecular Weight: 363.8 g/mol	logS: -6.92011	SlogP: 5.4996	Reactive groups: 1

Topological Properties
Globularity: 0.0247556	Sterimol/B1: 3.38987	Sterimol/B2: 3.52153	Sterimol/B3: 3.60799
Sterimol/B4: 5.00356	Sterimol/L: 19.7204

Surface and Volume Properties
Accessible surface: 607.918	Positive charged surface: 291.515	Negative charged surface: 310.56	Volume: 331.875
Hydrophobic surface: 506.224	Hydrophilic surface: 101.694

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.