MMsINC Database Search


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MMsINC code: MMs00627336

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccccc1COC(=O)c1ccccc1NC

InChI:

InChI=1/C15H14ClNO2/c1-17-14-9-5-3-7-12(14)15(18)19-10-11-6-2-4-8-13(11)16/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4375 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.06526	SlogP: 4.0051	Reactive groups: 0

Topological Properties
Globularity: 0.00775187	Sterimol/B1: 2.44141	Sterimol/B2: 2.68856	Sterimol/B3: 3.17294
Sterimol/B4: 7.08378	Sterimol/L: 14.8042

Surface and Volume Properties
Accessible surface: 505.254	Positive charged surface: 283.905	Negative charged surface: 221.349	Volume: 259.875
Hydrophobic surface: 461.093	Hydrophilic surface: 44.161

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.