MMsINC Database Search


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MMsINC code: MMs02135210

Type: Neutral
Formula: C₁₄H₉Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1Oc1cc(ccc1[N+](=O)[O-])C(OC)=O

InChI:

InChI=1/C14H9Cl2NO5/c1-21-14(18)8-2-4-11(17(19)20)13(6-8)22-12-5-3-9(15)7-10(12)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3812 kcal/mol

Physical Properties
Molecular Weight: 342.134 g/mol	logS: -5.80813	SlogP: 4.4805	Reactive groups: 0

Topological Properties
Globularity: 0.109156	Sterimol/B1: 2.89211	Sterimol/B2: 3.70251	Sterimol/B3: 4.64778
Sterimol/B4: 9.3544	Sterimol/L: 13.6536

Surface and Volume Properties
Accessible surface: 526.817	Positive charged surface: 224.441	Negative charged surface: 302.376	Volume: 271.375
Hydrophobic surface: 408.205	Hydrophilic surface: 118.612

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.