MMsINC Database Search


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MMsINC code: MMs01231909

Type: Neutral
Formula: C₁₅H₁₀ClNO₅

SMILES:

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

InChI:

InChI=1/C15H10ClNO5/c1-9(18)10-2-5-12(6-3-10)22-15(19)11-4-7-13(16)14(8-11)17(20)21/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.024 kcal/mol

Physical Properties
Molecular Weight: 319.7 g/mol	logS: -5.33573	SlogP: 3.67	Reactive groups: 0

Topological Properties
Globularity: 0.0448896	Sterimol/B1: 2.41284	Sterimol/B2: 4.13785	Sterimol/B3: 4.20251
Sterimol/B4: 4.49545	Sterimol/L: 17.4396

Surface and Volume Properties
Accessible surface: 526.547	Positive charged surface: 217.904	Negative charged surface: 308.644	Volume: 264.125
Hydrophobic surface: 384.863	Hydrophilic surface: 141.684

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.