MMsINC Database Search


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MMsINC code: MMs03378639

Type: Neutral
Formula: C₂₇H₃₆O₂

SMILES:

Oc1c(cc(cc1Cc1cc(cc(C2CCCCC2)c1O)C)C)C1CCCCC1

InChI:

InChI=1/C27H36O2/c1-18-13-22(26(28)24(15-18)20-9-5-3-6-10-20)17-23-14-19(2)16-25(27(23)29)21-11-7-4-8-12-21/h13-16,20-21,28-29H,3-12,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.884 kcal/mol

Physical Properties
Molecular Weight: 392.583 g/mol	logS: -8.68081	SlogP: 7.40081	Reactive groups: 0

Topological Properties
Globularity: 0.122488	Sterimol/B1: 2.01403	Sterimol/B2: 4.43873	Sterimol/B3: 5.00705
Sterimol/B4: 10.0927	Sterimol/L: 18.2616

Surface and Volume Properties
Accessible surface: 715.35	Positive charged surface: 540.111	Negative charged surface: 175.239	Volume: 423
Hydrophobic surface: 662.811	Hydrophilic surface: 52.539

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: 1

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Ions/Tautomers related molecules: no related molecules available.