MMsINC Database Search


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MMsINC code: MMs02087271

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C15H22N2O4/c1-3-11-6-4-5-10(2)14(11)17-13(19)9-12(15(20)21)16-7-8-18/h4-6,12,16,18H,3,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8532 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.86529	SlogP: 0.92109	Reactive groups: 0

Topological Properties
Globularity: 0.143324	Sterimol/B1: 2.34928	Sterimol/B2: 2.8421	Sterimol/B3: 5.17737
Sterimol/B4: 7.44373	Sterimol/L: 12.9805

Surface and Volume Properties
Accessible surface: 535.435	Positive charged surface: 373.443	Negative charged surface: 161.992	Volume: 287.875
Hydrophobic surface: 358.636	Hydrophilic surface: 176.799

Pharmacophoric Properties
Hydrogen bond donors: 5	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.