MMsINC Database Search


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MMsINC code: MMs02436255

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(C)c1ccccc1C(O)=O

InChI:

InChI=1/C21H20O3/c1-3-24-20-13-12-16(17-9-5-6-10-18(17)20)14(2)15-8-4-7-11-19(15)21(22)23/h4-14H,3H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.987 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.24135	SlogP: 5.0885	Reactive groups: 0

Topological Properties
Globularity: 0.137699	Sterimol/B1: 3.25033	Sterimol/B2: 4.27775	Sterimol/B3: 5.38595
Sterimol/B4: 7.05375	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 562.104	Positive charged surface: 334.906	Negative charged surface: 218.25	Volume: 319.125
Hydrophobic surface: 443.767	Hydrophilic surface: 118.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02436256
NCID-ZINC05064739