MMsINC Database Search


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MMsINC code: MMs00411312

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC1=C(C(=O)C)C(N(CCN(C)C)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C16H20N2O4/c1-10(19)13-14(11-4-6-12(20)7-5-11)18(9-8-17(2)3)16(22)15(13)21/h4-7,14,20-21H,8-9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6789 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -1.638	SlogP: 1.3337	Reactive groups: 1

Topological Properties
Globularity: 0.200078	Sterimol/B1: 2.26279	Sterimol/B2: 4.49899	Sterimol/B3: 6.07974
Sterimol/B4: 6.94291	Sterimol/L: 13.0809

Surface and Volume Properties
Accessible surface: 535.663	Positive charged surface: 375.858	Negative charged surface: 159.806	Volume: 292
Hydrophobic surface: 364.667	Hydrophilic surface: 170.996

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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