MMsINC Database Search


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MMsINC code: MMs02225971

Type: Neutral
Formula: C₃₀H₂₀O₂

SMILES:

OC1(c2c(cccc2)C(O)(c2c1cccc2)C#Cc1ccccc1)C#Cc1ccccc1

InChI:

InChI=1/C30H20O2/c31-29(21-19-23-11-3-1-4-12-23)25-15-7-9-17-27(25)30(32,28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18,31-32H/t29-,30+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.324 kcal/mol

Physical Properties
Molecular Weight: 412.488 g/mol	logS: -8.2095	SlogP: 5.19822	Reactive groups: 0

Topological Properties
Globularity: 0.46408	Sterimol/B1: 2.47015	Sterimol/B2: 5.68621	Sterimol/B3: 6.27142
Sterimol/B4: 9.09133	Sterimol/L: 12.1835

Surface and Volume Properties
Accessible surface: 684.502	Positive charged surface: 364.287	Negative charged surface: 320.215	Volume: 418.375
Hydrophobic surface: 624.488	Hydrophilic surface: 60.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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.