MMsINC Database Search


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MMsINC code: MMs00825251

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(OC)cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H15NO5/c1-25-17-7-5-14(6-8-17)19(22)11-9-18-10-12-20(26-18)15-3-2-4-16(13-15)21(23)24/h2-13H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7259 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.95087	SlogP: 4.7595	Reactive groups: 1

Topological Properties
Globularity: 0.00201692	Sterimol/B1: 2.37417	Sterimol/B2: 2.37622	Sterimol/B3: 3.56014
Sterimol/B4: 8.84329	Sterimol/L: 17.1025

Surface and Volume Properties
Accessible surface: 617.113	Positive charged surface: 310.166	Negative charged surface: 306.947	Volume: 323.25
Hydrophobic surface: 486.675	Hydrophilic surface: 130.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.