MMsINC Database Search


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MMsINC code: MMs02604603

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)c2cc(C(OC)=O)c(nc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9923 kcal/mol

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

Topological Properties
Globularity: 0.0124478	Sterimol/B1: 2.54906	Sterimol/B2: 2.75372	Sterimol/B3: 4.46402
Sterimol/B4: 4.95342	Sterimol/L: 16.1391

Surface and Volume Properties
Accessible surface: 510.076	Positive charged surface: 332.864	Negative charged surface: 177.212	Volume: 259.875
Hydrophobic surface: 415.821	Hydrophilic surface: 94.255

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.