MMsINC Database Search


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MMsINC code: MMs01322811

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C19H27NO3/c1-4-17(16-11-6-5-7-12-16)19(22)23-13-18(21)20-14(2)9-8-10-15(20)3/h5-7,11-12,14-15,17H,4,8-10,13H2,1-3H3/t14-,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9812 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -4.02022	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0713854	Sterimol/B1: 2.18725	Sterimol/B2: 3.08397	Sterimol/B3: 4.44995
Sterimol/B4: 7.26304	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 590.279	Positive charged surface: 404.087	Negative charged surface: 186.192	Volume: 327
Hydrophobic surface: 496.365	Hydrophilic surface: 93.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.