MMsINC Database Search


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MMsINC code: MMs02672425

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)CCC

InChI:

InChI=1/C11H14O3/c1-3-4-10(13)8-5-6-9(12)7(2)11(8)14/h5-6,12,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7707 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.85071	SlogP: 2.38902	Reactive groups: 0

Topological Properties
Globularity: 0.0262372	Sterimol/B1: 2.44587	Sterimol/B2: 2.54286	Sterimol/B3: 4.21799
Sterimol/B4: 4.22668	Sterimol/L: 13.3594

Surface and Volume Properties
Accessible surface: 412.158	Positive charged surface: 278.872	Negative charged surface: 133.286	Volume: 191.5
Hydrophobic surface: 284.02	Hydrophilic surface: 128.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.