MMsINC Database Search


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MMsINC code: MMs02288145

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1C2C(Cc3c1cccc3)COc1cc(OC)ccc12

InChI:

InChI=1/C17H16O3/c1-18-13-6-7-14-16(9-13)19-10-12-8-11-4-2-3-5-15(11)20-17(12)14/h2-7,9,12,17H,8,10H2,1H3/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5212 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.71296	SlogP: 3.47547	Reactive groups: 0

Topological Properties
Globularity: 0.0666224	Sterimol/B1: 2.95249	Sterimol/B2: 3.57015	Sterimol/B3: 3.64844
Sterimol/B4: 5.04278	Sterimol/L: 16.096

Surface and Volume Properties
Accessible surface: 492.213	Positive charged surface: 336.999	Negative charged surface: 155.214	Volume: 257.375
Hydrophobic surface: 468.498	Hydrophilic surface: 23.715

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

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.