MMsINC Database Search


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MMsINC code: MMs03189992

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

OC(CC=C)c1ccc(cc1)C

InChI:

InChI=1/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h3,5-8,11-12H,1,4H2,2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9465 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.32142	SlogP: 2.70002	Reactive groups: 0

Topological Properties
Globularity: 0.0610554	Sterimol/B1: 2.56343	Sterimol/B2: 3.45951	Sterimol/B3: 3.80976
Sterimol/B4: 3.97893	Sterimol/L: 13.3446

Surface and Volume Properties
Accessible surface: 390.59	Positive charged surface: 228.322	Negative charged surface: 162.268	Volume: 181.5
Hydrophobic surface: 308.622	Hydrophilic surface: 81.968

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.