MMsINC Database Search


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MMsINC code: MMs02841906

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1(CCC(CC1)c1ccccc1)C(CC)C(O)=O

InChI:

InChI=1/C16H22O3/c1-2-14(15(17)18)16(19)10-8-13(9-11-16)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,18)/t13-,14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7959 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -2.95605	SlogP: 3.1861	Reactive groups: 0

Topological Properties
Globularity: 0.100664	Sterimol/B1: 2.55748	Sterimol/B2: 3.69115	Sterimol/B3: 4.00349
Sterimol/B4: 5.80318	Sterimol/L: 15.1374

Surface and Volume Properties
Accessible surface: 483.139	Positive charged surface: 316.027	Negative charged surface: 167.113	Volume: 264.25
Hydrophobic surface: 369.212	Hydrophilic surface: 113.927

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02841907
PUBCHEM-ZINC01999545