MMsINC Database Search


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MMsINC code: MMs02361118

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O(C)c1cc(cc(OC)c1O)C(OC(CC)CC)=O

InChI:

InChI=1/C14H20O5/c1-5-10(6-2)19-14(16)9-7-11(17-3)13(15)12(8-9)18-4/h7-8,10,15H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1511 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.56338	SlogP: 2.7548	Reactive groups: 0

Topological Properties
Globularity: 0.145819	Sterimol/B1: 2.45101	Sterimol/B2: 2.71439	Sterimol/B3: 5.84814
Sterimol/B4: 8.36828	Sterimol/L: 12.8678

Surface and Volume Properties
Accessible surface: 526.117	Positive charged surface: 408.913	Negative charged surface: 117.204	Volume: 263.75
Hydrophobic surface: 402.741	Hydrophilic surface: 123.376

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.