MMsINC Database Search


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MMsINC code: MMs01997596

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4344 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.94691	SlogP: 2.40677	Reactive groups: 0

Topological Properties
Globularity: 0.0129423	Sterimol/B1: 2.61054	Sterimol/B2: 3.01929	Sterimol/B3: 3.95267
Sterimol/B4: 4.95261	Sterimol/L: 16.42

Surface and Volume Properties
Accessible surface: 485.444	Positive charged surface: 263.245	Negative charged surface: 222.199	Volume: 250.75
Hydrophobic surface: 388.927	Hydrophilic surface: 96.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.