MMsINC Database Search


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MMsINC code: MMs03216263

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC(=O)C)cc1

InChI:

InChI=1/C16H11NO4/c1-8(18)17-11-6-7-12(19)14-13(11)15(20)9-4-2-3-5-10(9)16(14)21/h2-7,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9898 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -3.7325	SlogP: 2.126	Reactive groups: 0

Topological Properties
Globularity: 0.0121615	Sterimol/B1: 2.29042	Sterimol/B2: 2.41314	Sterimol/B3: 2.5828
Sterimol/B4: 7.75115	Sterimol/L: 13.9897

Surface and Volume Properties
Accessible surface: 473.333	Positive charged surface: 260.56	Negative charged surface: 212.773	Volume: 248.75
Hydrophobic surface: 330.593	Hydrophilic surface: 142.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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.