MMsINC Database Search


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MMsINC code: MMs02650786

Type: Neutral
Formula: C₂₂H₁₄O₃

SMILES:

O=C1C(C(=O)c2c(cccc2)C1=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H14O3/c23-20-17-8-4-5-9-18(17)21(24)22(25)19(20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.772 kcal/mol

Physical Properties
Molecular Weight: 326.351 g/mol	logS: -6.6052	SlogP: 4.0855	Reactive groups: 0

Topological Properties
Globularity: 0.0923758	Sterimol/B1: 3.47959	Sterimol/B2: 4.12629	Sterimol/B3: 4.7068
Sterimol/B4: 6.17544	Sterimol/L: 14.9525

Surface and Volume Properties
Accessible surface: 548.807	Positive charged surface: 233.331	Negative charged surface: 304.404	Volume: 308.25
Hydrophobic surface: 436.992	Hydrophilic surface: 111.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.