MMsINC Database Search


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MMsINC code: MMs01681704

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CNC(OCc1ccccc1)=O

InChI:

InChI=1/C15H14ClNO2/c16-14-8-6-12(7-9-14)10-17-15(18)19-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8183 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.11002	SlogP: 4.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0879087	Sterimol/B1: 3.06158	Sterimol/B2: 3.61494	Sterimol/B3: 3.65542
Sterimol/B4: 5.59735	Sterimol/L: 17.1718

Surface and Volume Properties
Accessible surface: 535.453	Positive charged surface: 277.792	Negative charged surface: 257.661	Volume: 260.5
Hydrophobic surface: 462.122	Hydrophilic surface: 73.331

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.