MMsINC Database Search


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MMsINC code: MMs02259801

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(NC(C(OC)=O)c2ccccc2)cc1

InChI:

InChI=1/C16H17NO3/c1-19-14-10-8-13(9-11-14)17-15(16(18)20-2)12-6-4-3-5-7-12/h3-11,15,17H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7969 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.40779	SlogP: 3.1169	Reactive groups: 0

Topological Properties
Globularity: 0.115733	Sterimol/B1: 3.27553	Sterimol/B2: 4.13065	Sterimol/B3: 4.25674
Sterimol/B4: 5.66566	Sterimol/L: 15.8397

Surface and Volume Properties
Accessible surface: 528.375	Positive charged surface: 354.944	Negative charged surface: 173.432	Volume: 268.125
Hydrophobic surface: 484.995	Hydrophilic surface: 43.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.