MMsINC Database Search


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MMsINC code: MMs00604534

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H27NO4/c1-22-16-12-14(13-17(23-2)19(16)24-3)10-11-18(21)20-15-8-6-4-5-7-9-15/h10-13,15H,4-9H2,1-3H3,(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.314 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -4.17433	SlogP: 3.5646	Reactive groups: 0

Topological Properties
Globularity: 0.0320338	Sterimol/B1: 2.12579	Sterimol/B2: 3.47085	Sterimol/B3: 3.5885
Sterimol/B4: 9.32172	Sterimol/L: 18.8593

Surface and Volume Properties
Accessible surface: 637.458	Positive charged surface: 503.99	Negative charged surface: 133.468	Volume: 338
Hydrophobic surface: 573.982	Hydrophilic surface: 63.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.