MMsINC Database Search


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MMsINC code: MMs01440962

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)NC1CCC(CC1)C)=O

InChI:

InChI=1/C18H25NO4/c1-13-3-7-15(8-4-13)19-17(20)12-23-18(21)11-14-5-9-16(22-2)10-6-14/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,19,20)/t13-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5219 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -4.03739	SlogP: 2.47577	Reactive groups: 1

Topological Properties
Globularity: 0.0440446	Sterimol/B1: 1.9814	Sterimol/B2: 3.28187	Sterimol/B3: 3.90937
Sterimol/B4: 6.66208	Sterimol/L: 19.0357

Surface and Volume Properties
Accessible surface: 616.054	Positive charged surface: 452.189	Negative charged surface: 163.865	Volume: 322.875
Hydrophobic surface: 511.802	Hydrophilic surface: 104.252

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.