MMsINC Database Search


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MMsINC code: MMs02854541

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)C(NCCO)CC(=O)c1ccccc1)CC

InChI:

InChI=1/C14H19NO4/c1-2-19-14(18)12(15-8-9-16)10-13(17)11-6-4-3-5-7-11/h3-7,12,15-16H,2,8-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7704 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.87149	SlogP: 0.773	Reactive groups: 0

Topological Properties
Globularity: 0.06691	Sterimol/B1: 2.21515	Sterimol/B2: 2.42851	Sterimol/B3: 3.94362
Sterimol/B4: 9.77819	Sterimol/L: 14.6085

Surface and Volume Properties
Accessible surface: 541.013	Positive charged surface: 373.545	Negative charged surface: 167.467	Volume: 262.375
Hydrophobic surface: 410.963	Hydrophilic surface: 130.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.