MMsINC Database Search


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MMsINC code: MMs02755892

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

OC1CCc2n(c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H15NO/c1-14-12-5-3-2-4-10(12)11-8-9(15)6-7-13(11)14/h2-5,9,15H,6-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8542 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -1.93984	SlogP: 2.38704	Reactive groups: 0

Topological Properties
Globularity: 0.0464941	Sterimol/B1: 1.97902	Sterimol/B2: 2.82786	Sterimol/B3: 3.0719
Sterimol/B4: 7.2679	Sterimol/L: 12.4487

Surface and Volume Properties
Accessible surface: 407.513	Positive charged surface: 291.025	Negative charged surface: 110.928	Volume: 208.625
Hydrophobic surface: 352.244	Hydrophilic surface: 55.269

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.