MMsINC Database Search


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MMsINC code: MMs00446687

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O1C2=C(C(O)=CC1=O)C(=O)N(c1cc(OC)ccc12)C

InChI:

InChI=1/C14H11NO5/c1-15-9-5-7(19-2)3-4-8(9)13-12(14(15)18)10(16)6-11(17)20-13/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8049 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.29184	SlogP: 1.3814	Reactive groups: 0

Topological Properties
Globularity: 0.010239	Sterimol/B1: 2.1123	Sterimol/B2: 2.37724	Sterimol/B3: 2.51325
Sterimol/B4: 8.55144	Sterimol/L: 14.3546

Surface and Volume Properties
Accessible surface: 452.732	Positive charged surface: 308.984	Negative charged surface: 143.748	Volume: 235.125
Hydrophobic surface: 307.624	Hydrophilic surface: 145.108

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.