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MMsINC code: MMs01671295

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(CC)c1ccc(NC(=O)CC2(CCCCC2)CC(O)=O)cc1

InChI:

InChI=1/C18H25NO4/c1-2-23-15-8-6-14(7-9-15)19-16(20)12-18(13-17(21)22)10-4-3-5-11-18/h6-9H,2-5,10-13H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4761 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -4.40007	SlogP: 3.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0524082	Sterimol/B1: 3.60248	Sterimol/B2: 3.94908	Sterimol/B3: 4.02987
Sterimol/B4: 6.08468	Sterimol/L: 17.3436

Surface and Volume Properties
Accessible surface: 577.947	Positive charged surface: 403.427	Negative charged surface: 174.52	Volume: 313
Hydrophobic surface: 438.299	Hydrophilic surface: 139.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01671296
ENAMINE-ZINC06550733