MMsINC Database Search


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MMsINC code: MMs02119309

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1ncc(cc1)COc1ccc(cc1)CC(OC)=O

InChI:

InChI=1/C15H14ClNO3/c1-19-15(18)8-11-2-5-13(6-3-11)20-10-12-4-7-14(16)17-9-12/h2-7,9H,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8605 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -3.43377	SlogP: 3.29587	Reactive groups: 1

Topological Properties
Globularity: 0.0493956	Sterimol/B1: 2.53599	Sterimol/B2: 3.66647	Sterimol/B3: 3.76923
Sterimol/B4: 4.79828	Sterimol/L: 19.301

Surface and Volume Properties
Accessible surface: 543.851	Positive charged surface: 325.109	Negative charged surface: 218.742	Volume: 267.5
Hydrophobic surface: 473.846	Hydrophilic surface: 70.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.