MMsINC Database Search


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MMsINC code: MMs02323750

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

OC(=O)c1ccccc1Cc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H16O2/c22-21(23)20-8-4-2-5-15(20)11-14-9-10-19-17(12-14)13-16-6-1-3-7-18(16)19/h1-10,12H,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2285 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -6.36792	SlogP: 4.54674	Reactive groups: 0

Topological Properties
Globularity: 0.0955898	Sterimol/B1: 3.421	Sterimol/B2: 4.20568	Sterimol/B3: 4.50976
Sterimol/B4: 4.58841	Sterimol/L: 16.7233

Surface and Volume Properties
Accessible surface: 546.201	Positive charged surface: 311.751	Negative charged surface: 223.344	Volume: 298.5
Hydrophobic surface: 462.312	Hydrophilic surface: 83.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02323751
NCID-ZINC01691749