MMsINC Database Search


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MMsINC code: MMs03019985

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NCC(C)c1ccccc1)C(C)=C

InChI:

InChI=1/C13H17NO/c1-10(2)13(15)14-9-11(3)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9254 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.30743	SlogP: 2.4824	Reactive groups: 0

Topological Properties
Globularity: 0.085929	Sterimol/B1: 2.28376	Sterimol/B2: 2.34079	Sterimol/B3: 4.86374
Sterimol/B4: 5.25486	Sterimol/L: 14.7938

Surface and Volume Properties
Accessible surface: 455.25	Positive charged surface: 264.193	Negative charged surface: 191.058	Volume: 222.5
Hydrophobic surface: 360.23	Hydrophilic surface: 95.02

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.