MMsINC Database Search


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MMsINC code: MMs02706778

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO

SMILES:

Clc1ccc(Cl)cc1NCc1ccccc1OC

InChI:

InChI=1/C14H13Cl2NO/c1-18-14-5-3-2-4-10(14)9-17-13-8-11(15)6-7-12(13)16/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0269 kcal/mol

Physical Properties
Molecular Weight: 282.17 g/mol	logS: -4.4682	SlogP: 4.8805	Reactive groups: 0

Topological Properties
Globularity: 0.118248	Sterimol/B1: 2.37927	Sterimol/B2: 4.14691	Sterimol/B3: 5.42004
Sterimol/B4: 7.24338	Sterimol/L: 14.1158

Surface and Volume Properties
Accessible surface: 505.131	Positive charged surface: 253.274	Negative charged surface: 251.858	Volume: 255.375
Hydrophobic surface: 493.734	Hydrophilic surface: 11.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.