MMsINC Database Search


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MMsINC code: MMs00106116

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2cc(OC(=O)c3ccc(cc3)C)ccc2C=CC1=O

InChI:

InChI=1/C17H12O4/c1-11-2-4-13(5-3-11)17(19)20-14-8-6-12-7-9-16(18)21-15(12)10-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0328 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -5.35898	SlogP: 3.14642	Reactive groups: 0

Topological Properties
Globularity: 0.0414776	Sterimol/B1: 3.23225	Sterimol/B2: 3.47697	Sterimol/B3: 3.93945
Sterimol/B4: 4.42662	Sterimol/L: 17.2585

Surface and Volume Properties
Accessible surface: 514.503	Positive charged surface: 273.156	Negative charged surface: 241.347	Volume: 259.5
Hydrophobic surface: 416.714	Hydrophilic surface: 97.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.