MMsINC Database Search


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MMsINC code: MMs03096674

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)Cc1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1724 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.33358	SlogP: 3.18281	Reactive groups: 0

Topological Properties
Globularity: 0.0217471	Sterimol/B1: 3.07468	Sterimol/B2: 3.17542	Sterimol/B3: 3.19619
Sterimol/B4: 4.98968	Sterimol/L: 17.9522

Surface and Volume Properties
Accessible surface: 544.103	Positive charged surface: 318.305	Negative charged surface: 225.798	Volume: 277.75
Hydrophobic surface: 411.808	Hydrophilic surface: 132.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03096675
PUBCHEM-ZINC04180549