MMsINC Database Search


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MMsINC code: MMs03137517

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(Cc1ccc(OC)cc1)C#N

InChI:

InChI=1/C17H17NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-10,15H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1098 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.60197	SlogP: 3.55365	Reactive groups: 0

Topological Properties
Globularity: 0.0370471	Sterimol/B1: 2.76698	Sterimol/B2: 3.14007	Sterimol/B3: 4.09943
Sterimol/B4: 4.63804	Sterimol/L: 18.2785

Surface and Volume Properties
Accessible surface: 533.478	Positive charged surface: 348.907	Negative charged surface: 184.571	Volume: 275.625
Hydrophobic surface: 456.119	Hydrophilic surface: 77.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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.