MMsINC Database Search


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MMsINC code: MMs01231664

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H27NO3/c1-22-17-12-10-15(14-18(17)23-2)11-13-19(21)20-16-8-6-4-3-5-7-9-16/h10-14,16H,3-9H2,1-2H3,(H,20,21)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.21 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -4.63917	SlogP: 3.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0405388	Sterimol/B1: 2.01373	Sterimol/B2: 3.90624	Sterimol/B3: 3.92285
Sterimol/B4: 7.54978	Sterimol/L: 18.1046

Surface and Volume Properties
Accessible surface: 610.329	Positive charged surface: 450.929	Negative charged surface: 159.4	Volume: 325.5
Hydrophobic surface: 549.753	Hydrophilic surface: 60.576

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