MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02471382

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O=C1c2c(CC1Cc1cc(ccc1C(OC)=O)C)c(ccc2)C

InChI:

InChI=1/C20H20O3/c1-12-7-8-16(20(22)23-3)14(9-12)10-15-11-18-13(2)5-4-6-17(18)19(15)21/h4-9,15H,10-11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4016 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.78908	SlogP: 3.68768	Reactive groups: 0

Topological Properties
Globularity: 0.0812364	Sterimol/B1: 2.58278	Sterimol/B2: 2.81623	Sterimol/B3: 4.3085
Sterimol/B4: 8.13914	Sterimol/L: 14.7602

Surface and Volume Properties
Accessible surface: 537.762	Positive charged surface: 351.977	Negative charged surface: 185.785	Volume: 312
Hydrophobic surface: 492.76	Hydrophilic surface: 45.002

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.