MMsINC Database Search


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MMsINC code: MMs02827465

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O1CC1COc1c2cc(n(c2ccc1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H21NO3/c1-26-19-12-10-17(11-13-19)23-14-21-22(25(23)18-6-3-2-4-7-18)8-5-9-24(21)28-16-20-15-27-20/h2-14,20H,15-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.448 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.18007	SlogP: 5.0837	Reactive groups: 1

Topological Properties
Globularity: 0.0346944	Sterimol/B1: 2.03406	Sterimol/B2: 3.32476	Sterimol/B3: 3.58123
Sterimol/B4: 10.4017	Sterimol/L: 17.3238

Surface and Volume Properties
Accessible surface: 653.356	Positive charged surface: 390.782	Negative charged surface: 257.186	Volume: 366.125
Hydrophobic surface: 604.474	Hydrophilic surface: 48.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.