MMsINC Database Search


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MMsINC code: MMs00916818

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(CC#C)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H21NO3/c1-4-13-26-18-11-12-20-19(14-18)21(22(24)25-5-2)16(3)23(20)15-17-9-7-6-8-10-17/h1,6-12,14H,5,13,15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0325 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.32805	SlogP: 4.45313	Reactive groups: 0

Topological Properties
Globularity: 0.16574	Sterimol/B1: 2.57453	Sterimol/B2: 2.75896	Sterimol/B3: 5.48171
Sterimol/B4: 11.3636	Sterimol/L: 16.7927

Surface and Volume Properties
Accessible surface: 642.296	Positive charged surface: 349.082	Negative charged surface: 287.461	Volume: 355.125
Hydrophobic surface: 537.578	Hydrophilic surface: 104.718

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.