MMsINC Database Search


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MMsINC code: MMs02208493

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)c1ccc(OCCC)cc1)c1ccc(nc1)C

InChI:

InChI=1/C16H17NO3/c1-3-10-19-14-8-5-13(6-9-14)16(18)20-15-7-4-12(2)17-11-15/h4-9,11H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7571 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.13355	SlogP: 3.39802	Reactive groups: 0

Topological Properties
Globularity: 0.0250243	Sterimol/B1: 2.20988	Sterimol/B2: 3.32169	Sterimol/B3: 3.48233
Sterimol/B4: 5.7811	Sterimol/L: 19.2789

Surface and Volume Properties
Accessible surface: 552.48	Positive charged surface: 362.098	Negative charged surface: 190.382	Volume: 271.875
Hydrophobic surface: 479.835	Hydrophilic surface: 72.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.