MMsINC Database Search


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MMsINC code: MMs02324384

Type: Neutral
Formula: C₂₈H₂₂O₂

SMILES:

O(C(=O)CC(c1c2c3c(ccc2ccc1)cccc3)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C28H22O2/c1-30-27(29)18-26(24-14-6-10-19-8-2-4-12-22(19)24)25-15-7-11-21-17-16-20-9-3-5-13-23(20)28(21)25/h2-17,26H,18H2,1H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=317.386 kcal/mol

Physical Properties
Molecular Weight: 390.482 g/mol	logS: -8.9861	SlogP: 6.8412	Reactive groups: 1

Topological Properties
Globularity: 0.466958	Sterimol/B1: 2.15517	Sterimol/B2: 4.97241	Sterimol/B3: 6.62926
Sterimol/B4: 8.18625	Sterimol/L: 14.6855

Surface and Volume Properties
Accessible surface: 609.499	Positive charged surface: 361.536	Negative charged surface: 224.252	Volume: 380.375
Hydrophobic surface: 580.592	Hydrophilic surface: 28.907

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

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Ions/Tautomers related molecules: no related molecules available.