MMsINC Database Search


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MMsINC code: MMs00604463

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CNC(=O)C1CC1

InChI:

InChI=1/C14H19NO4/c1-17-11-6-9(7-12(18-2)13(11)19-3)8-15-14(16)10-4-5-10/h6-7,10H,4-5,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7402 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.99101	SlogP: 2.005	Reactive groups: 0

Topological Properties
Globularity: 0.0568437	Sterimol/B1: 2.3063	Sterimol/B2: 2.97497	Sterimol/B3: 3.66217
Sterimol/B4: 9.53432	Sterimol/L: 15.6306

Surface and Volume Properties
Accessible surface: 539.294	Positive charged surface: 427.369	Negative charged surface: 111.925	Volume: 261.125
Hydrophobic surface: 425.509	Hydrophilic surface: 113.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.