MMsINC Database Search


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MMsINC code: MMs02542832

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

o1c(ccc1CO)-c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H11NO5/c1-17-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)18-12/h2-6,14H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1157 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -4.14326	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.053726	Sterimol/B1: 3.00036	Sterimol/B2: 3.17199	Sterimol/B3: 3.66241
Sterimol/B4: 5.74066	Sterimol/L: 14.8913

Surface and Volume Properties
Accessible surface: 452.07	Positive charged surface: 274.734	Negative charged surface: 177.336	Volume: 218
Hydrophobic surface: 307.881	Hydrophilic surface: 144.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.