MMsINC Database Search


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MMsINC code: MMs02326696

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)C(N)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C15H13NO2/c16-14(15(17)18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H,16H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1753 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.53045	SlogP: 2.2108	Reactive groups: 0

Topological Properties
Globularity: 0.117037	Sterimol/B1: 3.13618	Sterimol/B2: 3.75659	Sterimol/B3: 5.12688
Sterimol/B4: 5.35939	Sterimol/L: 11.3158

Surface and Volume Properties
Accessible surface: 436.315	Positive charged surface: 243.482	Negative charged surface: 185.338	Volume: 230.5
Hydrophobic surface: 312.456	Hydrophilic surface: 123.859

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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Ions/Tautomers related molecules: no related molecules available.