MMsINC Database Search


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MMsINC code: MMs00487317

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C17H14ClNO2/c18-14-7-5-12(6-8-14)9-10-19-17(20)16-11-13-3-1-2-4-15(13)21-16/h1-8,11H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6598 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -5.69292	SlogP: 4.05867	Reactive groups: 0

Topological Properties
Globularity: 0.0356092	Sterimol/B1: 3.61811	Sterimol/B2: 3.61999	Sterimol/B3: 4.06131
Sterimol/B4: 4.17157	Sterimol/L: 19.5772

Surface and Volume Properties
Accessible surface: 559.954	Positive charged surface: 283.758	Negative charged surface: 270.352	Volume: 280.5
Hydrophobic surface: 500.611	Hydrophilic surface: 59.343

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.