MMsINC Database Search


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MMsINC code: MMs02300454

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2647 kcal/mol

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

Topological Properties
Globularity: 0.134348	Sterimol/B1: 2.17084	Sterimol/B2: 3.68929	Sterimol/B3: 3.97973
Sterimol/B4: 9.38608	Sterimol/L: 14.8671

Surface and Volume Properties
Accessible surface: 541.158	Positive charged surface: 332.143	Negative charged surface: 209.015	Volume: 274.625
Hydrophobic surface: 480.726	Hydrophilic surface: 60.432

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.