MMsINC Database Search


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MMsINC code: MMs00714661

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCC2CCCC2)cc1)CCC

InChI:

InChI=1/C18H25NO3/c1-2-13-22-18(21)15-8-10-16(11-9-15)19-17(20)12-7-14-5-3-4-6-14/h8-11,14H,2-7,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6603 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -5.18087	SlogP: 4.1623	Reactive groups: 0

Topological Properties
Globularity: 0.021688	Sterimol/B1: 2.96248	Sterimol/B2: 3.71563	Sterimol/B3: 3.962
Sterimol/B4: 4.07377	Sterimol/L: 21.42

Surface and Volume Properties
Accessible surface: 618.735	Positive charged surface: 445.862	Negative charged surface: 172.873	Volume: 315
Hydrophobic surface: 514.864	Hydrophilic surface: 103.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.