MMsINC Database Search


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MMsINC code: MMs00623972

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)N(CC)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1579 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -3.82995	SlogP: 3.8982	Reactive groups: 0

Topological Properties
Globularity: 0.0456235	Sterimol/B1: 2.52397	Sterimol/B2: 2.60282	Sterimol/B3: 4.775
Sterimol/B4: 8.44689	Sterimol/L: 17.7275

Surface and Volume Properties
Accessible surface: 613.172	Positive charged surface: 466.66	Negative charged surface: 146.512	Volume: 332.125
Hydrophobic surface: 559.752	Hydrophilic surface: 53.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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.