MMsINC Database Search


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MMsINC code: MMs02317701

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CC(N)(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-20-14-9-7-12(8-10-14)11-16(17,15(18)19)13-5-3-2-4-6-13/h2-10H,11,17H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.104 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.92539	SlogP: 2.48797	Reactive groups: 0

Topological Properties
Globularity: 0.108821	Sterimol/B1: 3.37079	Sterimol/B2: 3.699	Sterimol/B3: 4.30201
Sterimol/B4: 4.41173	Sterimol/L: 16.3067

Surface and Volume Properties
Accessible surface: 493.66	Positive charged surface: 315.547	Negative charged surface: 178.113	Volume: 264.625
Hydrophobic surface: 383.652	Hydrophilic surface: 110.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02317702
NCID-ZINC01684225