MMsINC Database Search


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MMsINC code: MMs02259262

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)Cc1ccccc1

InChI:

InChI=1/C17H20O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)14(18)9-12-7-5-4-6-8-12/h4-8,10-11,14,18H,9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.17 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -3.13641	SlogP: 3.08397	Reactive groups: 0

Topological Properties
Globularity: 0.0327443	Sterimol/B1: 2.35028	Sterimol/B2: 2.85281	Sterimol/B3: 3.31972
Sterimol/B4: 9.50008	Sterimol/L: 16.4342

Surface and Volume Properties
Accessible surface: 552.054	Positive charged surface: 408.86	Negative charged surface: 143.194	Volume: 289.375
Hydrophobic surface: 500.009	Hydrophilic surface: 52.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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.