MMsINC Database Search


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MMsINC code: MMs00797340

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O(CC(O)CNC1CCCCCC1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H29NO4/c1-14(21)15-9-10-18(19(11-15)23-2)24-13-17(22)12-20-16-7-5-3-4-6-8-16/h9-11,16-17,20,22H,3-8,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.492 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.34867	SlogP: 2.9499	Reactive groups: 0

Topological Properties
Globularity: 0.0331026	Sterimol/B1: 1.98269	Sterimol/B2: 3.1581	Sterimol/B3: 4.01096
Sterimol/B4: 8.79079	Sterimol/L: 19.1789

Surface and Volume Properties
Accessible surface: 643.618	Positive charged surface: 475.19	Negative charged surface: 168.428	Volume: 341.5
Hydrophobic surface: 532.266	Hydrophilic surface: 111.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00797341
CHEMBRIDGE-ZINC04839731