MMsINC Database Search


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MMsINC code: MMs02182612

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O=C1CCCCC1C(C(C(O)=O)(C)C)c1ccccc1

InChI:

InChI=1/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1377 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -2.61312	SlogP: 3.6403	Reactive groups: 0

Topological Properties
Globularity: 0.260293	Sterimol/B1: 2.05492	Sterimol/B2: 3.85546	Sterimol/B3: 5.59711
Sterimol/B4: 6.27115	Sterimol/L: 11.5448

Surface and Volume Properties
Accessible surface: 474.59	Positive charged surface: 307.45	Negative charged surface: 167.14	Volume: 274.125
Hydrophobic surface: 357.483	Hydrophilic surface: 117.107

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

MMs02182613
MDPI-ZINC03850132