MMsINC Database Search


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MMsINC code: MMs02349822

Type: Neutral
Formula: C₂₉H₂₆O

SMILES:

O=C(C(C(Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C29H26O/c30-29(26-19-11-4-12-20-26)28(22-24-15-7-2-8-16-24)27(25-17-9-3-10-18-25)21-23-13-5-1-6-14-23/h1-20,27-28H,21-22H2/t27-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.677 kcal/mol

Physical Properties
Molecular Weight: 390.526 g/mol	logS: -7.12239	SlogP: 6.75464	Reactive groups: 0

Topological Properties
Globularity: 0.117391	Sterimol/B1: 3.60993	Sterimol/B2: 3.85397	Sterimol/B3: 3.94324
Sterimol/B4: 7.95278	Sterimol/L: 15.8618

Surface and Volume Properties
Accessible surface: 641.539	Positive charged surface: 382.745	Negative charged surface: 258.794	Volume: 409.875
Hydrophobic surface: 626.793	Hydrophilic surface: 14.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.