MMsINC Database Search


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MMsINC code: MMs00069990

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1ccccc1CC=C

InChI:

InChI=1/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9048 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.04292	SlogP: 2.64067	Reactive groups: 0

Topological Properties
Globularity: 0.0484883	Sterimol/B1: 2.19138	Sterimol/B2: 2.92097	Sterimol/B3: 3.95668
Sterimol/B4: 8.4354	Sterimol/L: 15.9775

Surface and Volume Properties
Accessible surface: 571.745	Positive charged surface: 413.659	Negative charged surface: 158.086	Volume: 295.125
Hydrophobic surface: 482.896	Hydrophilic surface: 88.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00069991
ASINEX-ZINC00075554