MMsINC Database Search


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MMsINC code: MMs02371845

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O=C1c2cc(ccc2CC1(Cc1ccc(cc1)C)C(OCC)=O)C

InChI:

InChI=1/C21H22O3/c1-4-24-20(23)21(12-16-8-5-14(2)6-9-16)13-17-10-7-15(3)11-18(17)19(21)22/h5-11H,4,12-13H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9437 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.01729	SlogP: 3.83438	Reactive groups: 0

Topological Properties
Globularity: 0.134082	Sterimol/B1: 2.13423	Sterimol/B2: 2.96556	Sterimol/B3: 5.96677
Sterimol/B4: 6.70038	Sterimol/L: 15.2047

Surface and Volume Properties
Accessible surface: 558.523	Positive charged surface: 351.765	Negative charged surface: 206.758	Volume: 323.875
Hydrophobic surface: 501.962	Hydrophilic surface: 56.561

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.