MMsINC Database Search


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MMsINC code: MMs00631822

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1cccc1C(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C21H17NO3/c23-20-17-9-4-5-10-18(17)21(24)22(20)13-12-16(19-11-6-14-25-19)15-7-2-1-3-8-15/h1-11,14,16H,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7505 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.3599	SlogP: 4.0978	Reactive groups: 0

Topological Properties
Globularity: 0.125557	Sterimol/B1: 2.18006	Sterimol/B2: 3.35114	Sterimol/B3: 5.04558
Sterimol/B4: 8.77555	Sterimol/L: 15.3804

Surface and Volume Properties
Accessible surface: 591.358	Positive charged surface: 313.487	Negative charged surface: 277.871	Volume: 319.75
Hydrophobic surface: 517.23	Hydrophilic surface: 74.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.