MMsINC Database Search


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MMsINC code: MMs00493419

Type: Neutral
Formula: C₁₇H₁₀ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1cc2c(cc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.637 kcal/mol

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

Topological Properties
Globularity: 0.0438635	Sterimol/B1: 3.30367	Sterimol/B2: 4.00597	Sterimol/B3: 4.04717
Sterimol/B4: 4.11392	Sterimol/L: 17.8427

Surface and Volume Properties
Accessible surface: 537.163	Positive charged surface: 214.296	Negative charged surface: 312.312	Volume: 277.5
Hydrophobic surface: 433.008	Hydrophilic surface: 104.155

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.