MMsINC Database Search


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MMsINC code: MMs01195296

Type: Tautomer
Formula: C₂₃H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C23H19NO3/c25-23(26)21-14-19-20(24(21)15-17-8-3-1-4-9-17)12-7-13-22(19)27-16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5174 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -5.27729	SlogP: 5.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0972348	Sterimol/B1: 2.40186	Sterimol/B2: 4.94741	Sterimol/B3: 5.73689
Sterimol/B4: 6.03403	Sterimol/L: 17.1784

Surface and Volume Properties
Accessible surface: 626.224	Positive charged surface: 340.884	Negative charged surface: 279.978	Volume: 349.5
Hydrophobic surface: 529.078	Hydrophilic surface: 97.146

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

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Parent related molecule:

MMs01195295
COMGENEX-ZINC06724683