MMsINC Database Search


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MMsINC code: MMs00657558

Type: Neutral
Formula: C₂₁H₂₄O₃

SMILES:

O(C(=O)C)C1CCC2c3c(CCC12C)c1c(cc(OC)cc1)cc3

InChI:

InChI=1/C21H24O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h4-7,12,19-20H,8-11H2,1-3H3/t19-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5033 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -5.16783	SlogP: 4.60997	Reactive groups: 0

Topological Properties
Globularity: 0.0629396	Sterimol/B1: 2.4649	Sterimol/B2: 3.08045	Sterimol/B3: 4.95525
Sterimol/B4: 5.41779	Sterimol/L: 18.8494

Surface and Volume Properties
Accessible surface: 569.286	Positive charged surface: 385.206	Negative charged surface: 173.715	Volume: 326.125
Hydrophobic surface: 509.509	Hydrophilic surface: 59.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.