MMsINC Database Search


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MMsINC code: MMs00798821

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H17NO3/c1-12-6-8-14(9-7-12)11-18-17(20)15-4-3-5-16(10-15)21-13(2)19/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5936 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.12635	SlogP: 3.11672	Reactive groups: 0

Topological Properties
Globularity: 0.0418803	Sterimol/B1: 3.39947	Sterimol/B2: 4.07819	Sterimol/B3: 4.14385
Sterimol/B4: 4.64086	Sterimol/L: 18.4856

Surface and Volume Properties
Accessible surface: 560.551	Positive charged surface: 325.001	Negative charged surface: 235.55	Volume: 277.875
Hydrophobic surface: 469.778	Hydrophilic surface: 90.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.