MMsINC Database Search


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MMsINC code: MMs02248770

Type: Neutral
Formula: C₂₃H₂₂O₂

SMILES:

OC(C(CC)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22O2/c1-2-21(18-12-6-3-7-13-18)23(25,20-16-10-5-11-17-20)22(24)19-14-8-4-9-15-19/h3-17,21,25H,2H2,1H3/t21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.706 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -5.80151	SlogP: 5.2624	Reactive groups: 0

Topological Properties
Globularity: 0.224647	Sterimol/B1: 2.53638	Sterimol/B2: 3.23485	Sterimol/B3: 5.65758
Sterimol/B4: 9.81677	Sterimol/L: 14.5677

Surface and Volume Properties
Accessible surface: 570.065	Positive charged surface: 327.007	Negative charged surface: 243.057	Volume: 338.625
Hydrophobic surface: 517.031	Hydrophilic surface: 53.034

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

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.