MMsINC Database Search


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MMsINC code: MMs02454689

Type: Neutral
Formula: C₁₈H₃₇NO₃

SMILES:

OC1CCC(NC1CO)CCCCCCCCCCC(O)C

InChI:

InChI=1/C18H37NO3/c1-15(21)10-8-6-4-2-3-5-7-9-11-16-12-13-18(22)17(14-20)19-16/h15-22H,2-14H2,1H3/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3522 kcal/mol

Physical Properties
Molecular Weight: 315.498 g/mol	logS: -3.52785	SlogP: 2.742	Reactive groups: 0

Topological Properties
Globularity: 0.0206675	Sterimol/B1: 2.70064	Sterimol/B2: 3.79853	Sterimol/B3: 4.84671
Sterimol/B4: 4.92901	Sterimol/L: 22.3762

Surface and Volume Properties
Accessible surface: 680.393	Positive charged surface: 569.849	Negative charged surface: 110.543	Volume: 352
Hydrophobic surface: 522.909	Hydrophilic surface: 157.484

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02454690
NCID-ZINC05368288