MMsINC Database Search


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MMsINC code: MMs03074379

Type: Neutral
Formula: C₂₇H₂₄O₂

SMILES:

OC(C(O)(C#Cc1ccccc1)C#Cc1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C27H24O2/c1-20-18-21(2)25(22(3)19-20)26(28)27(29,16-14-23-10-6-4-7-11-23)17-15-24-12-8-5-9-13-24/h4-13,18-19,26,28-29H,1-3H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.055 kcal/mol

Physical Properties
Molecular Weight: 380.487 g/mol	logS: -7.7674	SlogP: 4.57528	Reactive groups: 0

Topological Properties
Globularity: 0.12034	Sterimol/B1: 3.86163	Sterimol/B2: 4.00313	Sterimol/B3: 4.32992
Sterimol/B4: 9.74845	Sterimol/L: 17.5567

Surface and Volume Properties
Accessible surface: 688.005	Positive charged surface: 386.196	Negative charged surface: 301.809	Volume: 399
Hydrophobic surface: 633.014	Hydrophilic surface: 54.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.