MMsINC Database Search


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MMsINC code: MMs03230950

Type: Neutral
Formula: C₃₀H₂₂O₂

SMILES:

O(Cc1ccccc1)c1c2c(ccc1C(=O)\C=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C30H22O2/c31-29(20-18-24-14-8-13-23-11-4-6-15-26(23)24)28-19-17-25-12-5-7-16-27(25)30(28)32-21-22-9-2-1-3-10-22/h1-20H,21H2/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.482 kcal/mol

Physical Properties
Molecular Weight: 414.504 g/mol	logS: -9.53755	SlogP: 7.7345	Reactive groups: 1

Topological Properties
Globularity: 0.006858	Sterimol/B1: 2.25628	Sterimol/B2: 2.52395	Sterimol/B3: 3.0758
Sterimol/B4: 11.9053	Sterimol/L: 18.2364

Surface and Volume Properties
Accessible surface: 707.496	Positive charged surface: 348.987	Negative charged surface: 337.009	Volume: 421.5
Hydrophobic surface: 684.69	Hydrophilic surface: 22.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.