MMsINC Database Search


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MMsINC code: MMs00634641

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)ccc(O)c2C

InChI:

InChI=1/C15H16O3/c1-8-3-4-11-12(7-8)10-5-6-13(16)9(2)14(10)18-15(11)17/h5-6,8,16H,3-4,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6617 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.36049	SlogP: 3.19322	Reactive groups: 0

Topological Properties
Globularity: 0.0348767	Sterimol/B1: 2.89807	Sterimol/B2: 2.98398	Sterimol/B3: 4.01263
Sterimol/B4: 5.87046	Sterimol/L: 13.1776

Surface and Volume Properties
Accessible surface: 447.719	Positive charged surface: 299.234	Negative charged surface: 148.485	Volume: 237.375
Hydrophobic surface: 330.372	Hydrophilic surface: 117.347

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.