MMsINC Database Search


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MMsINC code: MMs02494030

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O=C1C(C)=C(CC1CC(OC)=O)CCO

InChI:

InChI=1/C11H16O4/c1-7-8(3-4-12)5-9(11(7)14)6-10(13)15-2/h9,12H,3-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8331 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -0.21096	SlogP: 0.8374	Reactive groups: 1

Topological Properties
Globularity: 0.0575077	Sterimol/B1: 2.20587	Sterimol/B2: 2.7471	Sterimol/B3: 3.16954
Sterimol/B4: 5.81757	Sterimol/L: 15.0064

Surface and Volume Properties
Accessible surface: 436.647	Positive charged surface: 325.686	Negative charged surface: 110.961	Volume: 210.75
Hydrophobic surface: 318.563	Hydrophilic surface: 118.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.