MMsINC Database Search


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MMsINC code: MMs02507632

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

OC(=O)C1N(CCC1)CCNC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H22N2O4/c19-15(20)13(11-12-5-2-1-3-6-12)17-8-10-18-9-4-7-14(18)16(21)22/h1-3,5-6,13-14,17H,4,7-11H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3816 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.6288	SlogP: 0.82087	Reactive groups: 0

Topological Properties
Globularity: 0.125062	Sterimol/B1: 2.5566	Sterimol/B2: 3.35715	Sterimol/B3: 4.39547
Sterimol/B4: 8.99659	Sterimol/L: 13.7835

Surface and Volume Properties
Accessible surface: 564.609	Positive charged surface: 375.487	Negative charged surface: 189.123	Volume: 296.625
Hydrophobic surface: 384.902	Hydrophilic surface: 179.707

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02507633
NCID-ZINC05850031