MMsINC Database Search


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MMsINC code: MMs02240638

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

O(CC(OC(=O)C(CC)CC)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H30O3/c1-6-14(4)17-9-11-18(12-10-17)21-13-15(5)22-19(20)16(7-2)8-3/h9-12,14-16H,6-8,13H2,1-5H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9289 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -5.63156	SlogP: 4.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0447814	Sterimol/B1: 3.05413	Sterimol/B2: 4.21643	Sterimol/B3: 4.38005
Sterimol/B4: 5.36793	Sterimol/L: 19.6747

Surface and Volume Properties
Accessible surface: 630.365	Positive charged surface: 440.077	Negative charged surface: 190.288	Volume: 335.125
Hydrophobic surface: 504.148	Hydrophilic surface: 126.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.