MMsINC Database Search


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MMsINC code: MMs02307067

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C(=O)c1c2[nH]c3c(c2ccc1)cccc3C(OC)=O)C

InChI:

InChI=1/C16H13NO4/c1-20-15(18)11-7-3-5-9-10-6-4-8-12(16(19)21-2)14(10)17-13(9)11/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4843 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.28492	SlogP: 2.8943	Reactive groups: 0

Topological Properties
Globularity: 0.00839642	Sterimol/B1: 1.96969	Sterimol/B2: 2.37784	Sterimol/B3: 2.38685
Sterimol/B4: 8.29829	Sterimol/L: 14.3685

Surface and Volume Properties
Accessible surface: 512.456	Positive charged surface: 336.278	Negative charged surface: 163.408	Volume: 262
Hydrophobic surface: 439.77	Hydrophilic surface: 72.686

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.