MMsINC Database Search


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MMsINC code: MMs00067599

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1cc(ccc1)C

InChI:

InChI=1/C17H17NO3/c1-12-5-3-8-16(9-12)21-11-17(20)18-15-7-4-6-14(10-15)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)=87.9475 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.21788	SlogP: 3.21512	Reactive groups: 0

Topological Properties
Globularity: 0.0161359	Sterimol/B1: 2.52734	Sterimol/B2: 2.78641	Sterimol/B3: 3.20684
Sterimol/B4: 6.57843	Sterimol/L: 17.0927

Surface and Volume Properties
Accessible surface: 549.521	Positive charged surface: 323.259	Negative charged surface: 226.262	Volume: 279.25
Hydrophobic surface: 454.299	Hydrophilic surface: 95.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.