MMsINC Database Search


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MMsINC code: MMs01552575

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1cc(C(OC(C(=O)Nc2ccc(cc2)C)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15ClN2O5/c1-10-3-6-13(7-4-10)19-16(21)11(2)25-17(22)14-9-12(18)5-8-15(14)20(23)24/h3-9,11H,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5464 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -6.08869	SlogP: 3.74062	Reactive groups: 0

Topological Properties
Globularity: 0.0157049	Sterimol/B1: 2.82099	Sterimol/B2: 3.48664	Sterimol/B3: 4.94239
Sterimol/B4: 6.16971	Sterimol/L: 17.6665

Surface and Volume Properties
Accessible surface: 604.624	Positive charged surface: 276.793	Negative charged surface: 327.83	Volume: 314.125
Hydrophobic surface: 459.704	Hydrophilic surface: 144.92

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.