MMsINC Database Search


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MMsINC code: MMs01468381

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C19H27NO4/c1-13(2)24-16-10-8-15(9-11-16)19(22)23-12-18(21)20-17-7-5-4-6-14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.497 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -4.31689	SlogP: 3.3255	Reactive groups: 0

Topological Properties
Globularity: 0.0440568	Sterimol/B1: 2.01243	Sterimol/B2: 3.85252	Sterimol/B3: 4.08341
Sterimol/B4: 6.84715	Sterimol/L: 19.8999

Surface and Volume Properties
Accessible surface: 628.057	Positive charged surface: 430.987	Negative charged surface: 197.07	Volume: 337.375
Hydrophobic surface: 493.288	Hydrophilic surface: 134.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.