MMsINC Database Search


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MMsINC code: MMs02286766

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O=C1c2c(CC1(Cc1ccc(cc1)C)C(OC)=O)c(ccc2)C

InChI:

InChI=1/C20H20O3/c1-13-7-9-15(10-8-13)11-20(19(22)23-3)12-17-14(2)5-4-6-16(17)18(20)21/h4-10H,11-12H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8807 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.69008	SlogP: 3.44428	Reactive groups: 0

Topological Properties
Globularity: 0.110466	Sterimol/B1: 3.12789	Sterimol/B2: 3.67258	Sterimol/B3: 4.13728
Sterimol/B4: 6.23747	Sterimol/L: 15.2409

Surface and Volume Properties
Accessible surface: 540.27	Positive charged surface: 346.093	Negative charged surface: 194.177	Volume: 307.375
Hydrophobic surface: 500.844	Hydrophilic surface: 39.426

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.