MMsINC Database Search


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MMsINC code: MMs02479172

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(CC(CO)=C)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-9(8-12)7-11(13)10-5-3-2-4-6-10/h2-6,11-13H,1,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9975 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.3411	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.050715	Sterimol/B1: 2.40579	Sterimol/B2: 2.52493	Sterimol/B3: 3.44272
Sterimol/B4: 5.33656	Sterimol/L: 12.9465

Surface and Volume Properties
Accessible surface: 391.3	Positive charged surface: 237.771	Negative charged surface: 153.529	Volume: 189.375
Hydrophobic surface: 269.636	Hydrophilic surface: 121.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.