MMsINC Database Search


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MMsINC code: MMs00765682

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O

InChI:

InChI=1/C19H29NO4/c1-4-6-13-24-16-9-7-15(8-10-16)17(21)11-12-20-18(19(22)23)14(3)5-2/h7-10,14,18,20H,4-6,11-13H2,1-3H3,(H,22,23)/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9349 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.67504	SlogP: 3.5272	Reactive groups: 0

Topological Properties
Globularity: 0.0241637	Sterimol/B1: 2.62424	Sterimol/B2: 3.68585	Sterimol/B3: 3.91166
Sterimol/B4: 6.83411	Sterimol/L: 21.918

Surface and Volume Properties
Accessible surface: 666.034	Positive charged surface: 459.458	Negative charged surface: 206.576	Volume: 346.875
Hydrophobic surface: 481.71	Hydrophilic surface: 184.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.