MMsINC Database Search


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MMsINC code: MMs00266659

Type: Neutral
Formula: C₃₀H₂₂O₂

SMILES:

O1c2c(cccc2)C(C(\C=C\C(=O)c2ccccc2)=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C30H22O2/c31-27(22-12-4-1-5-13-22)21-20-26-29(23-14-6-2-7-15-23)25-18-10-11-19-28(25)32-30(26)24-16-8-3-9-17-24/h1-21,29H/b21-20+/t29-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.015 kcal/mol

Physical Properties
Molecular Weight: 414.504 g/mol	logS: -8.53573	SlogP: 7.0613	Reactive groups: 1

Topological Properties
Globularity: 0.180429	Sterimol/B1: 2.4531	Sterimol/B2: 3.26877	Sterimol/B3: 6.85188
Sterimol/B4: 10.4558	Sterimol/L: 15.8009

Surface and Volume Properties
Accessible surface: 681.176	Positive charged surface: 359.398	Negative charged surface: 321.779	Volume: 417.75
Hydrophobic surface: 649.682	Hydrophilic surface: 31.494

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.