MMsINC Database Search


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MMsINC code: MMs00708806

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)NCc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C23H17NO3/c25-22(24-15-16-7-2-1-3-8-16)19-11-6-10-17(13-19)20-14-18-9-4-5-12-21(18)27-23(20)26/h1-14H,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7105 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.46252	SlogP: 4.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0463149	Sterimol/B1: 3.61496	Sterimol/B2: 3.75192	Sterimol/B3: 3.80192
Sterimol/B4: 4.44441	Sterimol/L: 20.7986

Surface and Volume Properties
Accessible surface: 636.294	Positive charged surface: 340.262	Negative charged surface: 296.032	Volume: 343.875
Hydrophobic surface: 534.809	Hydrophilic surface: 101.485

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.