MMsINC Database Search


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MMsINC code: MMs01231925

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C16H14ClNO4/c1-10(2)11-3-6-13(7-4-11)22-16(19)12-5-8-14(17)15(9-12)18(20)21/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6136 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -6.52782	SlogP: 4.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0415341	Sterimol/B1: 3.32073	Sterimol/B2: 3.50114	Sterimol/B3: 3.58731
Sterimol/B4: 5.6142	Sterimol/L: 17.6488

Surface and Volume Properties
Accessible surface: 548.708	Positive charged surface: 258.618	Negative charged surface: 290.09	Volume: 281.625
Hydrophobic surface: 408.468	Hydrophilic surface: 140.24

Pharmacophoric Properties
Hydrogen bond donors: 0	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.