MMsINC Database Search


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MMsINC code: MMs02120732

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1cn2c(C=CC=C2)c1C(OCC)=O

InChI:

InChI=1/C17H14ClNO2/c1-2-21-17(20)16-14(12-6-8-13(18)9-7-12)11-19-10-4-3-5-15(16)19/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0735 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.64543	SlogP: 4.4827	Reactive groups: 0

Topological Properties
Globularity: 0.0699595	Sterimol/B1: 2.17835	Sterimol/B2: 2.36906	Sterimol/B3: 4.40396
Sterimol/B4: 9.6072	Sterimol/L: 14.938

Surface and Volume Properties
Accessible surface: 532.821	Positive charged surface: 253.55	Negative charged surface: 279.271	Volume: 281
Hydrophobic surface: 463.527	Hydrophilic surface: 69.294

Pharmacophoric Properties
Hydrogen bond donors: 0	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.