MMsINC Database Search


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MMsINC code: MMs02889604

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OCCCNC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-12-6-11-18-17(21)15-10-5-4-9-14(15)16(20)13-7-2-1-3-8-13/h1-5,7-10,19H,6,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9152 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.60305	SlogP: 2.0298	Reactive groups: 0

Topological Properties
Globularity: 0.107172	Sterimol/B1: 2.51427	Sterimol/B2: 3.17386	Sterimol/B3: 5.31706
Sterimol/B4: 9.51039	Sterimol/L: 13.7133

Surface and Volume Properties
Accessible surface: 536.931	Positive charged surface: 334.604	Negative charged surface: 202.327	Volume: 279.125
Hydrophobic surface: 430.52	Hydrophilic surface: 106.411

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