MMsINC Database Search


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MMsINC code: MMs00500607

Type: Tautomer
Formula: C₁₈H₁₅NO₃

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2-11,16,21H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1055 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.92592	SlogP: 3.2711	Reactive groups: 1

Topological Properties
Globularity: 0.198807	Sterimol/B1: 2.17539	Sterimol/B2: 5.34872	Sterimol/B3: 5.71619
Sterimol/B4: 5.85755	Sterimol/L: 12.8085

Surface and Volume Properties
Accessible surface: 494.986	Positive charged surface: 271.273	Negative charged surface: 223.713	Volume: 278.75
Hydrophobic surface: 382.325	Hydrophilic surface: 112.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00500601
CHEMBLOCK-ZINC00128008