MMsINC Database Search


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MMsINC code: MMs00752474

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1C(=O)Nc1c2c(ccc1)cccc2)CC=C

InChI:

InChI=1/C21H17NO3/c1-2-14-25-21(24)18-12-6-5-11-17(18)20(23)22-19-13-7-9-15-8-3-4-10-16(15)19/h2-13H,1,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.971 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.11071	SlogP: 4.4349	Reactive groups: 0

Topological Properties
Globularity: 0.0247461	Sterimol/B1: 2.79865	Sterimol/B2: 2.98315	Sterimol/B3: 3.15891
Sterimol/B4: 8.97099	Sterimol/L: 17.7038

Surface and Volume Properties
Accessible surface: 599.244	Positive charged surface: 323.084	Negative charged surface: 265.526	Volume: 323.5
Hydrophobic surface: 490.537	Hydrophilic surface: 108.707

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.