MMsINC Database Search


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MMsINC code: MMs00493426

Type: Neutral
Formula: C₁₇H₁₀ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C17H10ClNO4/c18-14-9-8-12(10-15(14)19(21)22)17(20)23-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.694 kcal/mol

Physical Properties
Molecular Weight: 327.723 g/mol	logS: -6.90134	SlogP: 4.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0957776	Sterimol/B1: 2.58952	Sterimol/B2: 4.18933	Sterimol/B3: 4.66655
Sterimol/B4: 7.21042	Sterimol/L: 15.4448

Surface and Volume Properties
Accessible surface: 527.289	Positive charged surface: 206.814	Negative charged surface: 312.16	Volume: 278.5
Hydrophobic surface: 426.649	Hydrophilic surface: 100.64

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.