MMsINC Database Search


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MMsINC code: MMs02375441

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC(CC=C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H18O/c1-4-5-13(14)12-8-6-11(7-9-12)10(2)3/h4,6-10,13-14H,1,5H2,2-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6369 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.35186	SlogP: 3.515	Reactive groups: 0

Topological Properties
Globularity: 0.087236	Sterimol/B1: 2.38777	Sterimol/B2: 2.53913	Sterimol/B3: 4.68423
Sterimol/B4: 4.93971	Sterimol/L: 14.5565

Surface and Volume Properties
Accessible surface: 443.327	Positive charged surface: 276.529	Negative charged surface: 166.798	Volume: 217.125
Hydrophobic surface: 319.729	Hydrophilic surface: 123.598

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.