MMsINC Database Search


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MMsINC code: MMs01482121

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1CCC(OC(=O)c2c3CCCCc3nc3c2cccc3)C1=O

InChI:

InChI=1/C18H17NO4/c20-17-15(9-10-22-17)23-18(21)16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1,3,5,7,15H,2,4,6,8-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5085 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.20274	SlogP: 2.58584	Reactive groups: 0

Topological Properties
Globularity: 0.0722924	Sterimol/B1: 2.74707	Sterimol/B2: 3.37973	Sterimol/B3: 3.61099
Sterimol/B4: 9.56439	Sterimol/L: 13.4064

Surface and Volume Properties
Accessible surface: 530.677	Positive charged surface: 337.898	Negative charged surface: 187.243	Volume: 288.5
Hydrophobic surface: 432.511	Hydrophilic surface: 98.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.