MMsINC Database Search


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MMsINC code: MMs02859099

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

Oc1ccc(cc1)C(C=C(C)C)C#C

InChI:

InChI=1/C13H14O/c1-4-11(9-10(2)3)12-5-7-13(14)8-6-12/h1,5-9,11,14H,2-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.553 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -3.94855	SlogP: 3.07521	Reactive groups: 0

Topological Properties
Globularity: 0.227824	Sterimol/B1: 2.43054	Sterimol/B2: 2.50778	Sterimol/B3: 4.85274
Sterimol/B4: 7.1604	Sterimol/L: 12.2303

Surface and Volume Properties
Accessible surface: 428.946	Positive charged surface: 235.779	Negative charged surface: 193.167	Volume: 205
Hydrophobic surface: 361.473	Hydrophilic surface: 67.473

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.