MMsINC Database Search


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MMsINC code: MMs02288144

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)=66.1271 kcal/mol

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

Topological Properties
Globularity: 0.0248412	Sterimol/B1: 2.75393	Sterimol/B2: 3.09717	Sterimol/B3: 3.56234
Sterimol/B4: 6.18623	Sterimol/L: 16.0981

Surface and Volume Properties
Accessible surface: 491.078	Positive charged surface: 338.425	Negative charged surface: 152.653	Volume: 257.5
Hydrophobic surface: 468.212	Hydrophilic surface: 22.866

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.