MMsINC Database Search


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MMsINC code: MMs03298487

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C(C)c1ccccc1)C(C=C)=C

InChI:

InChI=1/C13H16O/c1-4-10(2)13(14)11(3)12-8-6-5-7-9-12/h4-9,11,13-14H,1-2H2,3H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3382 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.73464	SlogP: 2.8932	Reactive groups: 0

Topological Properties
Globularity: 0.120911	Sterimol/B1: 2.36326	Sterimol/B2: 2.76312	Sterimol/B3: 4.63795
Sterimol/B4: 5.66488	Sterimol/L: 12.2687

Surface and Volume Properties
Accessible surface: 403.885	Positive charged surface: 221.19	Negative charged surface: 182.696	Volume: 210.75
Hydrophobic surface: 305.503	Hydrophilic surface: 98.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.