MMsINC Database Search


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MMsINC code: MMs00605806

Type: Neutral
Formula: C₁₅H₁₀ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H10ClNO6/c1-22-14(18)9-2-5-11(6-3-9)23-15(19)12-7-4-10(16)8-13(12)17(20)21/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6523 kcal/mol

Physical Properties
Molecular Weight: 335.699 g/mol	logS: -5.40519	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.0111849	Sterimol/B1: 2.70681	Sterimol/B2: 3.05286	Sterimol/B3: 3.88082
Sterimol/B4: 5.24259	Sterimol/L: 18.5935

Surface and Volume Properties
Accessible surface: 546.476	Positive charged surface: 254.856	Negative charged surface: 291.62	Volume: 275.625
Hydrophobic surface: 414.176	Hydrophilic surface: 132.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.