MMsINC Database Search


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MMsINC code: MMs03173116

Type: Neutral
Formula: C₂₃H₂₂O₂

SMILES:

OC1(C2C(C=CC=C2)C(=O)C(C)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22O2/c1-16-21(17-10-4-2-5-11-17)23(25,18-12-6-3-7-13-18)20-15-9-8-14-19(20)22(16)24/h2-16,19-21,25H,1H3/t16-,19-,20+,21+,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.598 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -4.09715	SlogP: 4.5467	Reactive groups: 0

Topological Properties
Globularity: 0.433215	Sterimol/B1: 1.969	Sterimol/B2: 2.41683	Sterimol/B3: 5.89507
Sterimol/B4: 8.75699	Sterimol/L: 12.171

Surface and Volume Properties
Accessible surface: 509.192	Positive charged surface: 312.29	Negative charged surface: 196.902	Volume: 325.25
Hydrophobic surface: 430.714	Hydrophilic surface: 78.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.