MMsINC Database Search


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MMsINC code: MMs02455457

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc2c(cc1O)C(OC)(OC)CCCC2

InChI:

InChI=1/C14H20O4/c1-16-13-8-10-6-4-5-7-14(17-2,18-3)11(10)9-12(13)15/h8-9,15H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.194 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.80419	SlogP: 2.88427	Reactive groups: 0

Topological Properties
Globularity: 0.140228	Sterimol/B1: 2.96666	Sterimol/B2: 4.34626	Sterimol/B3: 4.56352
Sterimol/B4: 5.11223	Sterimol/L: 12.9108

Surface and Volume Properties
Accessible surface: 459.952	Positive charged surface: 372.811	Negative charged surface: 87.1418	Volume: 247.125
Hydrophobic surface: 397.48	Hydrophilic surface: 62.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.