MMsINC Database Search


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MMsINC code: MMs01490340

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C14H19NO4/c1-9(2)10(3)15-13(17)8-19-14(18)11-6-4-5-7-12(11)16/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3704 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.63519	SlogP: 1.7097	Reactive groups: 0

Topological Properties
Globularity: 0.0302604	Sterimol/B1: 2.73733	Sterimol/B2: 3.12326	Sterimol/B3: 3.41929
Sterimol/B4: 5.72044	Sterimol/L: 16.8427

Surface and Volume Properties
Accessible surface: 517.161	Positive charged surface: 335.338	Negative charged surface: 181.823	Volume: 259.875
Hydrophobic surface: 347.399	Hydrophilic surface: 169.762

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