MMsINC Database Search


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MMsINC code: MMs00182458

Type: Neutral
Formula: C₂₇H₂₄O₄

SMILES:

O1CC1COc1ccc2c(cccc2)c1Cc1c2c(ccc1OCC1OC1)cccc2

InChI:

InChI=1/C27H24O4/c1-3-7-22-18(5-1)9-11-26(30-16-20-14-28-20)24(22)13-25-23-8-4-2-6-19(23)10-12-27(25)31-17-21-15-29-21/h1-12,20-21H,13-17H2/t20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.652 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -7.62729	SlogP: 5.13897	Reactive groups: 1

Topological Properties
Globularity: 0.0686447	Sterimol/B1: 2.86081	Sterimol/B2: 2.88908	Sterimol/B3: 3.87235
Sterimol/B4: 9.12471	Sterimol/L: 16.7101

Surface and Volume Properties
Accessible surface: 622.121	Positive charged surface: 337.213	Negative charged surface: 268.276	Volume: 400.25
Hydrophobic surface: 578.592	Hydrophilic surface: 43.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.