MMsINC Database Search


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MMsINC code: MMs01176977

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)CN(C(C)C)C(=O)COC

InChI:

InChI=1/C14H19NO4/c1-10(2)15(14(16)8-17-3)7-11-4-5-12-13(6-11)19-9-18-12/h4-6,10H,7-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9036 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.17718	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.120808	Sterimol/B1: 2.29866	Sterimol/B2: 3.32016	Sterimol/B3: 5.18922
Sterimol/B4: 6.46522	Sterimol/L: 14.6335

Surface and Volume Properties
Accessible surface: 488.504	Positive charged surface: 360.336	Negative charged surface: 128.168	Volume: 256.5
Hydrophobic surface: 357.786	Hydrophilic surface: 130.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.