MMsINC Database Search


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MMsINC code: MMs01715155

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)CCNC(=O)c1ccccc1-c1ccccc1)C

InChI:

InChI=1/C17H17NO3/c1-21-16(19)11-12-18-17(20)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1098 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.24748	SlogP: 2.6465	Reactive groups: 1

Topological Properties
Globularity: 0.0404613	Sterimol/B1: 3.10452	Sterimol/B2: 3.45608	Sterimol/B3: 5.30289
Sterimol/B4: 6.74622	Sterimol/L: 15.6813

Surface and Volume Properties
Accessible surface: 544.19	Positive charged surface: 357.804	Negative charged surface: 184.205	Volume: 281
Hydrophobic surface: 478.932	Hydrophilic surface: 65.258

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.