MMsINC Database Search


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MMsINC code: MMs00044591

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(CC(O)C)c1ccc(CCC)c(O)c1C(=O)C

InChI:

InChI=1/C14H20O4/c1-4-5-11-6-7-12(18-8-9(2)15)13(10(3)16)14(11)17/h6-7,9,15,17H,4-5,8H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3054 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.70116	SlogP: 2.30687	Reactive groups: 0

Topological Properties
Globularity: 0.0648131	Sterimol/B1: 2.60377	Sterimol/B2: 2.99446	Sterimol/B3: 4.07488
Sterimol/B4: 6.64043	Sterimol/L: 15.4051

Surface and Volume Properties
Accessible surface: 519.523	Positive charged surface: 349.786	Negative charged surface: 169.737	Volume: 254.25
Hydrophobic surface: 362.411	Hydrophilic surface: 157.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.