MMsINC Database Search


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MMsINC code: MMs02422845

Type: Neutral
Formula: C₂₇H₂₄O₂

SMILES:

O(C(C)C)C1(c2c3c(cccc3ccc2)C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3/t26-,27+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.706 kcal/mol

Physical Properties
Molecular Weight: 380.487 g/mol	logS: -7.48904	SlogP: 6.3809	Reactive groups: 0

Topological Properties
Globularity: 0.373869	Sterimol/B1: 2.40665	Sterimol/B2: 3.37529	Sterimol/B3: 6.33227
Sterimol/B4: 10.2005	Sterimol/L: 12.5444

Surface and Volume Properties
Accessible surface: 581.393	Positive charged surface: 367.129	Negative charged surface: 207.545	Volume: 382.625
Hydrophobic surface: 513.797	Hydrophilic surface: 67.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.