MMsINC Database Search


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MMsINC code: MMs02378807

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2cc(O)ccc2C2=C(CCC(C2)C)C1=O

InChI:

InChI=1/C14H14O3/c1-8-2-4-11-12(6-8)10-5-3-9(15)7-13(10)17-14(11)16/h3,5,7-8,15H,2,4,6H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4773 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.20002	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0381016	Sterimol/B1: 2.36422	Sterimol/B2: 2.84669	Sterimol/B3: 3.05979
Sterimol/B4: 7.16716	Sterimol/L: 13.1029

Surface and Volume Properties
Accessible surface: 422.952	Positive charged surface: 272.26	Negative charged surface: 150.692	Volume: 219
Hydrophobic surface: 291.736	Hydrophilic surface: 131.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.