MMsINC Database Search


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MMsINC code: MMs01988215

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1C)CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C15H20N2O4/c1-10-7-11(3-4-13(10)21-2)9-17-6-5-16-15(20)12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9502 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.66635	SlogP: 1.04512	Reactive groups: 0

Topological Properties
Globularity: 0.119467	Sterimol/B1: 2.58893	Sterimol/B2: 3.09411	Sterimol/B3: 4.2247
Sterimol/B4: 7.24702	Sterimol/L: 14.6109

Surface and Volume Properties
Accessible surface: 510.985	Positive charged surface: 375.726	Negative charged surface: 135.259	Volume: 276.375
Hydrophobic surface: 367.699	Hydrophilic surface: 143.286

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.