MMsINC Database Search


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MMsINC code: MMs00837113

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(cccc2)C(=O)C=C1C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C17H13NO4/c1-21-12-6-4-5-11(9-12)18-17(20)16-10-14(19)13-7-2-3-8-15(13)22-16/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3323 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.8274	SlogP: 2.7929	Reactive groups: 1

Topological Properties
Globularity: 0.0178862	Sterimol/B1: 2.10754	Sterimol/B2: 3.44071	Sterimol/B3: 3.64762
Sterimol/B4: 5.48016	Sterimol/L: 17.1276

Surface and Volume Properties
Accessible surface: 527.23	Positive charged surface: 316.823	Negative charged surface: 210.406	Volume: 271
Hydrophobic surface: 431.211	Hydrophilic surface: 96.019

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.