MMsINC Database Search


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MMsINC code: MMs02279370

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC/1CCCC\C\1=C/c1ccccc1

InChI:

InChI=1/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10,13-14H,4-5,8-9H2/b12-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7399 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.62083	SlogP: 3.0049	Reactive groups: 0

Topological Properties
Globularity: 0.105692	Sterimol/B1: 3.21603	Sterimol/B2: 3.25033	Sterimol/B3: 3.70705
Sterimol/B4: 4.5754	Sterimol/L: 12.2906

Surface and Volume Properties
Accessible surface: 408.139	Positive charged surface: 277.16	Negative charged surface: 130.979	Volume: 202.625
Hydrophobic surface: 362.871	Hydrophilic surface: 45.268

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.