MMsINC Database Search


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MMsINC code: MMs03175565

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)NC(CO)c1ccccc1

InChI:

InChI=1/C16H17NO3/c18-11-15(14-9-5-2-6-10-14)17-16(19)20-12-13-7-3-1-4-8-13/h1-10,15,18H,11-12H2,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0176 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.17319	SlogP: 3.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0871276	Sterimol/B1: 3.05478	Sterimol/B2: 3.07626	Sterimol/B3: 4.1291
Sterimol/B4: 5.44884	Sterimol/L: 16.0519

Surface and Volume Properties
Accessible surface: 539.036	Positive charged surface: 330.824	Negative charged surface: 208.212	Volume: 270.25
Hydrophobic surface: 440.893	Hydrophilic surface: 98.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.