MMsINC Database Search


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MMsINC code: MMs02124908

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C14H11ClN2O4/c1-8-2-5-12(13(18)6-8)16-14(19)10-7-9(17(20)21)3-4-11(10)15/h2-7,18H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8673 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.99136	SlogP: 3.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0181801	Sterimol/B1: 2.48576	Sterimol/B2: 3.04406	Sterimol/B3: 4.957
Sterimol/B4: 5.17142	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 510.525	Positive charged surface: 226.991	Negative charged surface: 283.534	Volume: 257.375
Hydrophobic surface: 357.391	Hydrophilic surface: 153.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.