MMsINC Database Search


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MMsINC code: MMs02604598

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(=O)c3ccccc3)c(nc12)C

InChI:

InChI=1/C22H17NO3/c1-12-9-13(2)21-17(10-12)20(25)18-11-16(14(3)23-22(18)26-21)19(24)15-7-5-4-6-8-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.682 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.08035	SlogP: 4.57456	Reactive groups: 0

Topological Properties
Globularity: 0.0779057	Sterimol/B1: 2.29372	Sterimol/B2: 4.13977	Sterimol/B3: 4.74714
Sterimol/B4: 6.86965	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 589.806	Positive charged surface: 331.432	Negative charged surface: 258.373	Volume: 330.375
Hydrophobic surface: 497.192	Hydrophilic surface: 92.614

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

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Ions/Tautomers related molecules: no related molecules available.