MMsINC Database Search


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MMsINC code: MMs03230661

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)C=1C(=O)NC(=CC=1C)C

InChI:

InChI=1/C17H17NO3/c1-11-10-12(2)18-17(20)16(11)15(19)9-6-13-4-7-14(21-3)8-5-13/h4-10H,1-3H3,(H,18,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1772 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.99194	SlogP: 2.6276	Reactive groups: 1

Topological Properties
Globularity: 0.00710211	Sterimol/B1: 2.10786	Sterimol/B2: 2.35518	Sterimol/B3: 2.48784
Sterimol/B4: 7.08596	Sterimol/L: 17.0532

Surface and Volume Properties
Accessible surface: 529.47	Positive charged surface: 331.791	Negative charged surface: 197.679	Volume: 278.5
Hydrophobic surface: 443.008	Hydrophilic surface: 86.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.