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MMsINC code: MMs02611102

Type: Neutral
Formula: C₁₆H₂₇NO₅

SMILES:

O(C(=O)C(NC(=O)CC1(CCCC1)CC(O)=O)C(CC)C)C

InChI:

InChI=1/C16H27NO5/c1-4-11(2)14(15(21)22-3)17-12(18)9-16(10-13(19)20)7-5-6-8-16/h11,14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2204 kcal/mol

Physical Properties
Molecular Weight: 313.394 g/mol	logS: -3.33754	SlogP: 2.1155	Reactive groups: 0

Topological Properties
Globularity: 0.102601	Sterimol/B1: 3.36058	Sterimol/B2: 3.8471	Sterimol/B3: 3.92646
Sterimol/B4: 6.87742	Sterimol/L: 14.7982

Surface and Volume Properties
Accessible surface: 567.118	Positive charged surface: 420.16	Negative charged surface: 146.959	Volume: 309.25
Hydrophobic surface: 407.211	Hydrophilic surface: 159.907

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

MMs02611103
PEAKDALE-ZINC01498888