MMsINC Database Search


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MMsINC code: MMs02233019

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1N(C(Cc2ccccc2)CO)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15NO3/c19-11-13(10-12-6-2-1-3-7-12)18-16(20)14-8-4-5-9-15(14)17(18)21/h1-9,13,19H,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4479 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.56156	SlogP: 1.88617	Reactive groups: 0

Topological Properties
Globularity: 0.1801	Sterimol/B1: 2.54664	Sterimol/B2: 3.20717	Sterimol/B3: 4.48353
Sterimol/B4: 8.8272	Sterimol/L: 12.724

Surface and Volume Properties
Accessible surface: 487.417	Positive charged surface: 288.277	Negative charged surface: 199.14	Volume: 267.625
Hydrophobic surface: 399.899	Hydrophilic surface: 87.518

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

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Ions/Tautomers related molecules: no related molecules available.