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MMsINC code: MMs01259127

Type: Tautomer
Formula: C₁₅H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C15H15NO3/c1-10(15(18)19)16-14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2338 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.79341	SlogP: 1.97157	Reactive groups: 0

Topological Properties
Globularity: 0.0708092	Sterimol/B1: 2.24849	Sterimol/B2: 3.33492	Sterimol/B3: 4.12055
Sterimol/B4: 6.44609	Sterimol/L: 14.6098

Surface and Volume Properties
Accessible surface: 482.263	Positive charged surface: 280.406	Negative charged surface: 193.464	Volume: 250.375
Hydrophobic surface: 337.371	Hydrophilic surface: 144.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01259126
ENAMINE-ZINC02626460