MMsINC Database Search


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MMsINC code: MMs01440876

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C18H25NO4/c1-13-5-3-4-6-16(13)19-17(20)12-23-18(21)11-14-7-9-15(22-2)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0518 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.72394	SlogP: 2.47577	Reactive groups: 1

Topological Properties
Globularity: 0.0503193	Sterimol/B1: 2.17401	Sterimol/B2: 3.55314	Sterimol/B3: 4.35293
Sterimol/B4: 6.672	Sterimol/L: 19.2568

Surface and Volume Properties
Accessible surface: 610.513	Positive charged surface: 446.2	Negative charged surface: 164.313	Volume: 318.25
Hydrophobic surface: 512.817	Hydrophilic surface: 97.696

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

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.