MMsINC Database Search


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MMsINC code: MMs00518688

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O1C(Cc2ccccc2)(C)C(O)(N(CCO)C1=O)C

InChI:

InChI=1/C14H19NO4/c1-13(10-11-6-4-3-5-7-11)14(2,18)15(8-9-16)12(17)19-13/h3-7,16,18H,8-10H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0261 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.01745	SlogP: 1.14077	Reactive groups: 0

Topological Properties
Globularity: 0.122681	Sterimol/B1: 2.36462	Sterimol/B2: 2.78868	Sterimol/B3: 4.5819
Sterimol/B4: 6.17823	Sterimol/L: 13.9995

Surface and Volume Properties
Accessible surface: 466.687	Positive charged surface: 302.087	Negative charged surface: 164.6	Volume: 253.625
Hydrophobic surface: 320.851	Hydrophilic surface: 145.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.