MMsINC Database Search


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MMsINC code: MMs02617926

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1N(Cc2ccccc2)C(CC1)(C(O)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-16-11-12-18(17(21)22,15-9-5-2-6-10-15)19(16)13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2036 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.42129	SlogP: 3.367	Reactive groups: 0

Topological Properties
Globularity: 0.194709	Sterimol/B1: 3.81801	Sterimol/B2: 3.98838	Sterimol/B3: 4.17946
Sterimol/B4: 6.67718	Sterimol/L: 13.3378

Surface and Volume Properties
Accessible surface: 485.527	Positive charged surface: 278.485	Negative charged surface: 207.042	Volume: 285.875
Hydrophobic surface: 394.551	Hydrophilic surface: 90.976

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

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Ions/Tautomers related molecules

MMs02617927
PHARMEK-ZINC00525777