MMsINC Database Search


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MMsINC code: MMs00092313

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

OC1CCCc2c1[nH]c1c2cc(cc1)C(C)C

InChI:

InChI=1/C15H19NO/c1-9(2)10-6-7-13-12(8-10)11-4-3-5-14(17)15(11)16-13/h6-9,14,16-17H,3-5H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1764 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.69049	SlogP: 3.75647	Reactive groups: 0

Topological Properties
Globularity: 0.0646012	Sterimol/B1: 2.37973	Sterimol/B2: 3.80777	Sterimol/B3: 4.85652
Sterimol/B4: 4.9716	Sterimol/L: 13.6639

Surface and Volume Properties
Accessible surface: 463.682	Positive charged surface: 327.834	Negative charged surface: 130.037	Volume: 240.125
Hydrophobic surface: 350.909	Hydrophilic surface: 112.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.