MMsINC Database Search


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MMsINC code: MMs02158519

Type: Neutral
Formula: C₂₉H₂₂O₂

SMILES:

O=C1c2c(CCC1)c(cc(-c1ccccc1)c2C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C29H22O2/c30-26-18-10-17-23-24(20-11-4-1-5-12-20)19-25(21-13-6-2-7-14-21)28(27(23)26)29(31)22-15-8-3-9-16-22/h1-9,11-16,19H,10,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.105 kcal/mol

Physical Properties
Molecular Weight: 402.493 g/mol	logS: -9.19637	SlogP: 6.77057	Reactive groups: 0

Topological Properties
Globularity: 0.159303	Sterimol/B1: 4.07613	Sterimol/B2: 4.20761	Sterimol/B3: 5.03164
Sterimol/B4: 8.08043	Sterimol/L: 16.0272

Surface and Volume Properties
Accessible surface: 656.196	Positive charged surface: 376.51	Negative charged surface: 274.667	Volume: 405.375
Hydrophobic surface: 616.157	Hydrophilic surface: 40.039

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.