MMsINC Database Search


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MMsINC code: MMs02869219

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

Oc1ccc(NC(=O)C(CCCC)CC)cc1C(OCCC)=O

InChI:

InChI=1/C18H27NO4/c1-4-7-8-13(6-3)17(21)19-14-9-10-16(20)15(12-14)18(22)23-11-5-2/h9-10,12-13,20H,4-8,11H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3814 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -4.60751	SlogP: 4.1139	Reactive groups: 0

Topological Properties
Globularity: 0.0443357	Sterimol/B1: 2.36665	Sterimol/B2: 3.99418	Sterimol/B3: 5.64895
Sterimol/B4: 7.15732	Sterimol/L: 19.6792

Surface and Volume Properties
Accessible surface: 643.261	Positive charged surface: 456.287	Negative charged surface: 186.975	Volume: 328.25
Hydrophobic surface: 472.912	Hydrophilic surface: 170.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.