MMsINC Database Search


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MMsINC code: MMs01891655

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

o1c(ccc1\C=C(\C(=O)c1ccc(cc1)C)/c1oc2c(n1)cccc2)C

InChI:

InChI=1/C22H17NO3/c1-14-7-10-16(11-8-14)21(24)18(13-17-12-9-15(2)25-17)22-23-19-5-3-4-6-20(19)26-22/h3-13H,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3644 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.74171	SlogP: 5.46114	Reactive groups: 1

Topological Properties
Globularity: 0.0831986	Sterimol/B1: 2.19578	Sterimol/B2: 2.56584	Sterimol/B3: 4.87674
Sterimol/B4: 10.9636	Sterimol/L: 16.0384

Surface and Volume Properties
Accessible surface: 615.402	Positive charged surface: 344.213	Negative charged surface: 271.189	Volume: 333.375
Hydrophobic surface: 561.039	Hydrophilic surface: 54.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.