MMsINC Database Search


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MMsINC code: MMs00920039

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCc1occc1

InChI:

InChI=1/C15H11ClN2O3/c16-11-4-1-3-10(7-11)14-8-13(18-21-14)15(19)17-9-12-5-2-6-20-12/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7549 kcal/mol

Physical Properties
Molecular Weight: 302.717 g/mol	logS: -4.97922	SlogP: 3.7844	Reactive groups: 0

Topological Properties
Globularity: 0.0183088	Sterimol/B1: 2.43259	Sterimol/B2: 3.04155	Sterimol/B3: 3.44483
Sterimol/B4: 5.91962	Sterimol/L: 17.6397

Surface and Volume Properties
Accessible surface: 538.679	Positive charged surface: 234.291	Negative charged surface: 304.387	Volume: 267.5
Hydrophobic surface: 439.697	Hydrophilic surface: 98.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.