MMsINC Database Search


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MMsINC code: MMs00482550

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)CC(C)C)C(O)=O

InChI:

InChI=1/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2878 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.47715	SlogP: 0.87747	Reactive groups: 0

Topological Properties
Globularity: 0.119745	Sterimol/B1: 2.85312	Sterimol/B2: 4.89647	Sterimol/B3: 5.0572
Sterimol/B4: 6.60464	Sterimol/L: 14.5061

Surface and Volume Properties
Accessible surface: 548.097	Positive charged surface: 356.781	Negative charged surface: 191.315	Volume: 288.5
Hydrophobic surface: 296.862	Hydrophilic surface: 251.235

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.