MMsINC Database Search


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MMsINC code: MMs01517617

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O=C/1c2c(CC\C\1=C\c1ccc(cc1)C(OC)=O)c(cc(c2)C)C

InChI:

InChI=1/C21H20O3/c1-13-10-14(2)18-9-8-17(20(22)19(18)11-13)12-15-4-6-16(7-5-15)21(23)24-3/h4-7,10-12H,8-9H2,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.385 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -5.68191	SlogP: 4.30251	Reactive groups: 1

Topological Properties
Globularity: 0.0376919	Sterimol/B1: 3.14162	Sterimol/B2: 3.6596	Sterimol/B3: 3.71835
Sterimol/B4: 5.85162	Sterimol/L: 19.0871

Surface and Volume Properties
Accessible surface: 589.043	Positive charged surface: 370.796	Negative charged surface: 218.248	Volume: 321.625
Hydrophobic surface: 513.046	Hydrophilic surface: 75.997

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.