MMsINC Database Search


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MMsINC code: MMs01586602

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1cc-2c(Cc3c-2cccc3)cc1

InChI:

InChI=1/C23H18O4/c24-13-15-5-7-16(8-6-15)23(26)27-14-22(25)19-10-9-18-11-17-3-1-2-4-20(17)21(18)12-19/h1-10,12,24H,11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.98 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -6.53414	SlogP: 4.05617	Reactive groups: 0

Topological Properties
Globularity: 0.00494646	Sterimol/B1: 2.39109	Sterimol/B2: 2.93904	Sterimol/B3: 3.42958
Sterimol/B4: 6.58007	Sterimol/L: 21.4653

Surface and Volume Properties
Accessible surface: 643.749	Positive charged surface: 367.461	Negative charged surface: 265.676	Volume: 345.625
Hydrophobic surface: 506.251	Hydrophilic surface: 137.498

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.