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MMsINC code: MMs00495393

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccccc1CC1N2CCC(CC2)C1=O

InChI:

InChI=1/C14H17NO2/c16-13-4-2-1-3-11(13)9-12-14(17)10-5-7-15(12)8-6-10/h1-4,10,12,16H,5-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1008 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -1.7449	SlogP: 1.59797	Reactive groups: 0

Topological Properties
Globularity: 0.166467	Sterimol/B1: 3.43284	Sterimol/B2: 3.55674	Sterimol/B3: 4.00613
Sterimol/B4: 4.83001	Sterimol/L: 12.1641

Surface and Volume Properties
Accessible surface: 421.533	Positive charged surface: 279.973	Negative charged surface: 141.56	Volume: 227.5
Hydrophobic surface: 362.737	Hydrophilic surface: 58.796

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

MMs00495394
CHEMBLOCK-ZINC00086163