MMsINC Database Search


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MMsINC code: MMs02035987

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C14H20N2O4/c1-9-4-3-5-11(10(9)2)16-13(18)8-12(14(19)20)15-6-7-17/h3-5,12,15,17H,6-8H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1183 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.66352	SlogP: 0.66714	Reactive groups: 0

Topological Properties
Globularity: 0.101062	Sterimol/B1: 3.23155	Sterimol/B2: 4.29203	Sterimol/B3: 4.66415
Sterimol/B4: 5.2708	Sterimol/L: 14.3215

Surface and Volume Properties
Accessible surface: 530.599	Positive charged surface: 361.939	Negative charged surface: 168.661	Volume: 271.75
Hydrophobic surface: 365.991	Hydrophilic surface: 164.608

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.