MMsINC Database Search


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MMsINC code: MMs03406006

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C(=O)C)c1c2c(c(ccc2)C)c(OC)cc1CCCC

InChI:

InChI=1/C18H22O3/c1-5-6-9-14-11-16(20-4)17-12(2)8-7-10-15(17)18(14)21-13(3)19/h7-8,10-11H,5-6,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8393 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -5.84671	SlogP: 4.42469	Reactive groups: 0

Topological Properties
Globularity: 0.103746	Sterimol/B1: 2.18702	Sterimol/B2: 4.16186	Sterimol/B3: 5.18934
Sterimol/B4: 7.60372	Sterimol/L: 14.508

Surface and Volume Properties
Accessible surface: 544.497	Positive charged surface: 370.25	Negative charged surface: 165.984	Volume: 297.375
Hydrophobic surface: 491.568	Hydrophilic surface: 52.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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.