MMsINC Database Search


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MMsINC code: MMs02551757

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C\C(OCC)=O

InChI:

InChI=1/C15H12ClNO5/c1-2-21-15(18)8-5-11-4-7-14(22-11)12-6-3-10(17(19)20)9-13(12)16/h3-9H,2H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4416 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -6.27091	SlogP: 4.0845	Reactive groups: 0

Topological Properties
Globularity: 0.027349	Sterimol/B1: 2.87985	Sterimol/B2: 3.38428	Sterimol/B3: 3.49003
Sterimol/B4: 7.51309	Sterimol/L: 18.0932

Surface and Volume Properties
Accessible surface: 564.811	Positive charged surface: 265.276	Negative charged surface: 299.536	Volume: 275.75
Hydrophobic surface: 412.944	Hydrophilic surface: 151.867

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.