MMsINC Database Search


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MMsINC code: MMs01442441

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H13NO4/c20-18(17-10-4-7-14-6-1-2-9-16(14)17)23-12-13-5-3-8-15(11-13)19(21)22/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0478 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -6.20262	SlogP: 4.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0715246	Sterimol/B1: 3.50011	Sterimol/B2: 4.37694	Sterimol/B3: 4.58268
Sterimol/B4: 5.98139	Sterimol/L: 16.8701

Surface and Volume Properties
Accessible surface: 549.506	Positive charged surface: 253.344	Negative charged surface: 285.091	Volume: 281.75
Hydrophobic surface: 433.875	Hydrophilic surface: 115.631

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.