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MMsINC code: MMs02211588

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C)c1ccc(cc1C)C(NC(=O)C1CCCCC1)CC(O)=O

InChI:

InChI=1/C18H25NO4/c1-12-10-14(8-9-16(12)23-2)15(11-17(20)21)19-18(22)13-6-4-3-5-7-13/h8-10,13,15H,3-7,11H2,1-2H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1545 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.47414	SlogP: 3.31142	Reactive groups: 0

Topological Properties
Globularity: 0.100804	Sterimol/B1: 2.34089	Sterimol/B2: 5.35623	Sterimol/B3: 5.69305
Sterimol/B4: 5.80281	Sterimol/L: 15.7669

Surface and Volume Properties
Accessible surface: 591.014	Positive charged surface: 434.878	Negative charged surface: 156.136	Volume: 317.875
Hydrophobic surface: 478.329	Hydrophilic surface: 112.685

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

MMs02211589
NANOSIN-ZINC04748862