MMsINC Database Search


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MMsINC code: MMs02431443

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)=51.2214 kcal/mol

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

Topological Properties
Globularity: 0.216214	Sterimol/B1: 2.42721	Sterimol/B2: 3.65522	Sterimol/B3: 4.43981
Sterimol/B4: 8.82483	Sterimol/L: 12.8399

Surface and Volume Properties
Accessible surface: 510.205	Positive charged surface: 317.664	Negative charged surface: 192.541	Volume: 273.375
Hydrophobic surface: 459.97	Hydrophilic surface: 50.235

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.