MMsINC Database Search


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MMsINC code: MMs02280607

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O(C(=O)C(CC(O)=O)C1=CCCCC1(C)c1ccccc1)CC

InChI:

InChI=1/C19H24O4/c1-3-23-18(22)15(13-17(20)21)16-11-7-8-12-19(16,2)14-9-5-4-6-10-14/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3,(H,20,21)/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6884 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -4.38282	SlogP: 3.7086	Reactive groups: 0

Topological Properties
Globularity: 0.462019	Sterimol/B1: 3.88052	Sterimol/B2: 4.15922	Sterimol/B3: 5.68942
Sterimol/B4: 6.75295	Sterimol/L: 12.9133

Surface and Volume Properties
Accessible surface: 544.336	Positive charged surface: 368.404	Negative charged surface: 175.932	Volume: 315
Hydrophobic surface: 413.214	Hydrophilic surface: 131.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02280608
NCID-ZINC01637855