MMsINC Database Search


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MMsINC code: MMs02342520

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

OC(CC(=O)C1CCCCC1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24O2/c22-20(17-10-4-1-5-11-17)16-21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h2-3,6-9,12-15,17,23H,1,4-5,10-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6175 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -4.99159	SlogP: 4.7735	Reactive groups: 1

Topological Properties
Globularity: 0.160377	Sterimol/B1: 2.48121	Sterimol/B2: 3.09219	Sterimol/B3: 4.85238
Sterimol/B4: 8.15097	Sterimol/L: 15.0784

Surface and Volume Properties
Accessible surface: 557.133	Positive charged surface: 362.979	Negative charged surface: 194.154	Volume: 319.375
Hydrophobic surface: 518.185	Hydrophilic surface: 38.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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.