MMsINC Database Search


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MMsINC code: MMs02712296

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H17ClN2O3/c1-23-16(21)14-4-2-3-5-15(14)20-17(22)19-11-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6811 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.37358	SlogP: 3.49077	Reactive groups: 0

Topological Properties
Globularity: 0.0367738	Sterimol/B1: 1.97105	Sterimol/B2: 3.46528	Sterimol/B3: 3.59071
Sterimol/B4: 8.75286	Sterimol/L: 18.5324

Surface and Volume Properties
Accessible surface: 595.615	Positive charged surface: 355.05	Negative charged surface: 240.565	Volume: 307.625
Hydrophobic surface: 509.487	Hydrophilic surface: 86.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.