MMsINC Database Search


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MMsINC code: MMs00479002

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1C2=C(C(C)=C(CCOC(=O)C)C1=O)C(=O)Nc1c2cccc1

InChI:

InChI=1/C17H15NO5/c1-9-11(7-8-22-10(2)19)17(21)23-15-12-5-3-4-6-13(12)18-16(20)14(9)15/h3-6H,7-8H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3153 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.31081	SlogP: 2.1763	Reactive groups: 0

Topological Properties
Globularity: 0.0392528	Sterimol/B1: 2.55877	Sterimol/B2: 2.86111	Sterimol/B3: 4.2365
Sterimol/B4: 6.54711	Sterimol/L: 17.3716

Surface and Volume Properties
Accessible surface: 535.813	Positive charged surface: 321.316	Negative charged surface: 214.497	Volume: 279.625
Hydrophobic surface: 382.538	Hydrophilic surface: 153.275

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.