MMsINC Database Search


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MMsINC code: MMs00500600

Type: Tautomer
Formula: C₁₈H₁₅NO₃

SMILES:

O=C1/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/h2-11,16,20H,1H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4106 kcal/mol

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

Topological Properties
Globularity: 0.180557	Sterimol/B1: 2.20545	Sterimol/B2: 5.10008	Sterimol/B3: 5.55719
Sterimol/B4: 5.90326	Sterimol/L: 13.024

Surface and Volume Properties
Accessible surface: 488.445	Positive charged surface: 257.077	Negative charged surface: 231.367	Volume: 278.5
Hydrophobic surface: 371.66	Hydrophilic surface: 116.785

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:

MMs00500592
CHEMBLOCK-ZINC00128000