MMsINC Database Search


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MMsINC code: MMs01552591

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1cc(C(OC(C(=O)NCc2ccccc2)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15ClN2O5/c1-11(16(21)19-10-12-5-3-2-4-6-12)25-17(22)14-9-13(18)7-8-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9371 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.55881	SlogP: 3.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0450602	Sterimol/B1: 2.28738	Sterimol/B2: 3.11231	Sterimol/B3: 4.84313
Sterimol/B4: 6.95793	Sterimol/L: 18.4799

Surface and Volume Properties
Accessible surface: 614.259	Positive charged surface: 280.714	Negative charged surface: 333.546	Volume: 312.875
Hydrophobic surface: 457.398	Hydrophilic surface: 156.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.