MMsINC Database Search


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MMsINC code: MMs00487302

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-23-15-7-4-12(10-14(15)19(21)22)16(20)18-9-8-11-2-5-13(17)6-3-11/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9404 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.93528	SlogP: 3.22927	Reactive groups: 0

Topological Properties
Globularity: 0.0356583	Sterimol/B1: 1.969	Sterimol/B2: 3.61822	Sterimol/B3: 3.61908
Sterimol/B4: 7.10573	Sterimol/L: 19.3941

Surface and Volume Properties
Accessible surface: 579.573	Positive charged surface: 294.471	Negative charged surface: 285.103	Volume: 294.5
Hydrophobic surface: 455.323	Hydrophilic surface: 124.25

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.