MMsINC Database Search


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MMsINC code: MMs03361260

Type: Tautomer
Formula: C₁₈H₂₀O₄

SMILES:

O=C1c2c(cccc2)C(=O)C1C1CCC(CC1)CC(OC)=O

InChI:

InChI=1/C18H20O4/c1-22-15(19)10-11-6-8-12(9-7-11)16-17(20)13-4-2-3-5-14(13)18(16)21/h2-5,11-12,16H,6-10H2,1H3/t11-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0243 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.55249	SlogP: 3.0513	Reactive groups: 1

Topological Properties
Globularity: 0.0455047	Sterimol/B1: 2.97708	Sterimol/B2: 3.22441	Sterimol/B3: 3.87981
Sterimol/B4: 5.41034	Sterimol/L: 17.8578

Surface and Volume Properties
Accessible surface: 537.697	Positive charged surface: 368.118	Negative charged surface: 169.578	Volume: 291.125
Hydrophobic surface: 438.393	Hydrophilic surface: 99.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03361259
PUBCHEM-ZINC05728239