MMsINC Database Search


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MMsINC code: MMs01546668

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O(Cc1ccccc1)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O3/c22-20(24-16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,23H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.642 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.09987	SlogP: 4.2438	Reactive groups: 0

Topological Properties
Globularity: 0.129982	Sterimol/B1: 3.53879	Sterimol/B2: 4.20789	Sterimol/B3: 4.64383
Sterimol/B4: 6.7272	Sterimol/L: 15.6907

Surface and Volume Properties
Accessible surface: 590.068	Positive charged surface: 322.074	Negative charged surface: 267.993	Volume: 317.75
Hydrophobic surface: 540.984	Hydrophilic surface: 49.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.