MMsINC Database Search


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MMsINC code: MMs00882147

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O=C1c2c([nH]c(C(OCCCCC)=O)c2C)CC(C)C1C(OC)=O

InChI:

InChI=1/C18H25NO5/c1-5-6-7-8-24-18(22)15-11(3)14-12(19-15)9-10(2)13(16(14)20)17(21)23-4/h10,13,19H,5-9H2,1-4H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4826 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.60598	SlogP: 2.83419	Reactive groups: 0

Topological Properties
Globularity: 0.0155027	Sterimol/B1: 2.8785	Sterimol/B2: 3.02705	Sterimol/B3: 4.52014
Sterimol/B4: 5.44602	Sterimol/L: 21.103

Surface and Volume Properties
Accessible surface: 637.629	Positive charged surface: 467.436	Negative charged surface: 170.193	Volume: 330
Hydrophobic surface: 471.42	Hydrophilic surface: 166.209

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.