MMsINC Database Search


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MMsINC code: MMs00311591

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2cc(OC(C)c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H16O3/c1-14(15-7-3-2-4-8-15)23-16-11-12-18-17-9-5-6-10-19(17)21(22)24-20(18)13-16/h2-14H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.239 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.83705	SlogP: 5.1217	Reactive groups: 0

Topological Properties
Globularity: 0.0427172	Sterimol/B1: 2.28874	Sterimol/B2: 2.47005	Sterimol/B3: 5.30622
Sterimol/B4: 6.4749	Sterimol/L: 18.0421

Surface and Volume Properties
Accessible surface: 559.093	Positive charged surface: 290.203	Negative charged surface: 258.758	Volume: 307.625
Hydrophobic surface: 477.168	Hydrophilic surface: 81.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.