MMsINC Database Search


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MMsINC code: MMs01642651

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O1CCCC1CNCCCCCCOc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H27NO4/c20-18(21)15-7-9-16(10-8-15)22-12-4-2-1-3-11-19-14-17-6-5-13-23-17/h7-10,17,19H,1-6,11-14H2,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8966 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -2.6737	SlogP: 3.0926	Reactive groups: 0

Topological Properties
Globularity: 0.0131451	Sterimol/B1: 2.82563	Sterimol/B2: 3.07853	Sterimol/B3: 3.36959
Sterimol/B4: 5.03861	Sterimol/L: 23.4512

Surface and Volume Properties
Accessible surface: 656.259	Positive charged surface: 490.454	Negative charged surface: 165.805	Volume: 330.625
Hydrophobic surface: 529.523	Hydrophilic surface: 126.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.