MMsINC Database Search


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MMsINC code: MMs02960036

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O

InChI:

InChI=1/C19H29NO4/c1-13(2)10-12-24-16-7-5-15(6-8-16)17(21)9-11-20-18(14(3)4)19(22)23/h5-8,13-14,18,20H,9-12H2,1-4H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7694 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.67504	SlogP: 3.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0254609	Sterimol/B1: 2.8732	Sterimol/B2: 3.60438	Sterimol/B3: 4.3571
Sterimol/B4: 6.38696	Sterimol/L: 20.6476

Surface and Volume Properties
Accessible surface: 658.079	Positive charged surface: 447.127	Negative charged surface: 210.952	Volume: 346.375
Hydrophobic surface: 459.528	Hydrophilic surface: 198.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.