MMsINC Database Search


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MMsINC code: MMs02300453

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C(=O)NC(\C=C\c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H17NO2/c1-20-17(19)18-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-13,16H,1H3,(H,18,19)/b13-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1886 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.88155	SlogP: 3.8926	Reactive groups: 0

Topological Properties
Globularity: 0.131178	Sterimol/B1: 2.16896	Sterimol/B2: 3.54291	Sterimol/B3: 4.07589
Sterimol/B4: 9.41084	Sterimol/L: 14.8187

Surface and Volume Properties
Accessible surface: 541.073	Positive charged surface: 331.525	Negative charged surface: 209.548	Volume: 276.375
Hydrophobic surface: 481.625	Hydrophilic surface: 59.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.