MMsINC Database Search


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MMsINC code: MMs00261094

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

OC(=O)CC(C)c1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H16O2/c1-12(11-18(21)22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.237 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.89803	SlogP: 5.1622	Reactive groups: 0

Topological Properties
Globularity: 0.0598345	Sterimol/B1: 2.34383	Sterimol/B2: 5.0234	Sterimol/B3: 5.10725
Sterimol/B4: 5.15963	Sterimol/L: 15.054

Surface and Volume Properties
Accessible surface: 514.832	Positive charged surface: 265.591	Negative charged surface: 213.992	Volume: 282.25
Hydrophobic surface: 401.843	Hydrophilic surface: 112.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules

MMs00261095
ASINEX-ZINC02048579