MMsINC Database Search


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MMsINC code: MMs02099586

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OC)=O)c(nc12)C

InChI:

InChI=1/C16H13NO4/c1-8-4-5-13-11(6-8)14(18)12-7-10(16(19)20-3)9(2)17-15(12)21-13/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8992 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.2288	SlogP: 2.82174	Reactive groups: 0

Topological Properties
Globularity: 0.0117629	Sterimol/B1: 2.54569	Sterimol/B2: 2.67496	Sterimol/B3: 3.47179
Sterimol/B4: 6.15062	Sterimol/L: 15.9132

Surface and Volume Properties
Accessible surface: 503.847	Positive charged surface: 327.921	Negative charged surface: 175.925	Volume: 259.75
Hydrophobic surface: 411.74	Hydrophilic surface: 92.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.