MMsINC Database Search


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MMsINC code: MMs03091221

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1CC(Cc2c1cc(O)cc2)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6223 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.06187	SlogP: 3.12807	Reactive groups: 0

Topological Properties
Globularity: 0.0845501	Sterimol/B1: 2.04563	Sterimol/B2: 3.88762	Sterimol/B3: 4.06433
Sterimol/B4: 7.99807	Sterimol/L: 16.5515

Surface and Volume Properties
Accessible surface: 530.581	Positive charged surface: 390.981	Negative charged surface: 139.6	Volume: 276.5
Hydrophobic surface: 454.804	Hydrophilic surface: 75.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.