MMsINC Database Search


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MMsINC code: MMs02288142

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1C2C(Cc3c1cccc3)COc1c2cc(OC)cc1

InChI:

InChI=1/C17H16O3/c1-18-13-6-7-16-14(9-13)17-12(10-19-16)8-11-4-2-3-5-15(11)20-17/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)=68.1135 kcal/mol

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

Topological Properties
Globularity: 0.0717039	Sterimol/B1: 3.21837	Sterimol/B2: 3.28237	Sterimol/B3: 3.50405
Sterimol/B4: 5.58348	Sterimol/L: 15.4069

Surface and Volume Properties
Accessible surface: 490.947	Positive charged surface: 335.496	Negative charged surface: 155.451	Volume: 259.125
Hydrophobic surface: 466.842	Hydrophilic surface: 24.105

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.