MMsINC Database Search


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MMsINC code: MMs00067710

Type: Tautomer
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-13(15-5-3-2-4-6-15)19-18(20)10-8-14-7-9-16-17(11-14)22-12-21-16/h2-11,13H,12H2,1H3,(H,19,20)/b10-8-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2657 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.08704	SlogP: 3.4014	Reactive groups: 0

Topological Properties
Globularity: 0.0838896	Sterimol/B1: 2.06433	Sterimol/B2: 4.34976	Sterimol/B3: 5.26701
Sterimol/B4: 5.87238	Sterimol/L: 15.3355

Surface and Volume Properties
Accessible surface: 545.135	Positive charged surface: 333.64	Negative charged surface: 211.495	Volume: 289.875
Hydrophobic surface: 454.155	Hydrophilic surface: 90.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00067709
ASINEX-ZINC00064239