MMsINC Database Search


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MMsINC code: MMs00461453

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)CO

InChI:

InChI=1/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15+,16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.672 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -2.88816	SlogP: 3.0598	Reactive groups: 1

Topological Properties
Globularity: 0.276386	Sterimol/B1: 2.37576	Sterimol/B2: 2.61925	Sterimol/B3: 5.35953
Sterimol/B4: 5.70093	Sterimol/L: 13.7839

Surface and Volume Properties
Accessible surface: 492.847	Positive charged surface: 329.036	Negative charged surface: 163.811	Volume: 299
Hydrophobic surface: 350.295	Hydrophilic surface: 142.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.