MMsINC Database Search


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MMsINC code: MMs00690714

Type: Neutral
Formula: C₂₄H₁₈O₃

SMILES:

OC1=C(C(c2ccc(cc2)C)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C24H18O3/c1-15-11-13-17(14-12-15)20(16-7-3-2-4-8-16)21-22(25)18-9-5-6-10-19(18)23(26)24(21)27/h2-14,20,27H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.426 kcal/mol

Physical Properties
Molecular Weight: 354.405 g/mol	logS: -6.27878	SlogP: 5.01822	Reactive groups: 1

Topological Properties
Globularity: 0.269271	Sterimol/B1: 2.38599	Sterimol/B2: 3.66356	Sterimol/B3: 6.23959
Sterimol/B4: 9.89779	Sterimol/L: 14.4034

Surface and Volume Properties
Accessible surface: 588.636	Positive charged surface: 328.823	Negative charged surface: 259.813	Volume: 341.875
Hydrophobic surface: 508.369	Hydrophilic surface: 80.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.