MMsINC Database Search


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MMsINC code: MMs02596411

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C(C(OCCOC)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20O4/c1-14(18(19)21-13-12-20-2)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0538 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.73966	SlogP: 3.3105	Reactive groups: 0

Topological Properties
Globularity: 0.0359932	Sterimol/B1: 1.969	Sterimol/B2: 3.93475	Sterimol/B3: 5.01673
Sterimol/B4: 5.20246	Sterimol/L: 19.3237

Surface and Volume Properties
Accessible surface: 598.657	Positive charged surface: 386.227	Negative charged surface: 200.499	Volume: 300.25
Hydrophobic surface: 528.922	Hydrophilic surface: 69.735

Pharmacophoric Properties
Hydrogen bond donors: 0	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.