MMsINC Database Search


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MMsINC code: MMs02135027

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1cc2c(cc1OC)C(=O)CC2c1ccccc1

InChI:

InChI=1/C17H16O3/c1-19-16-9-13-12(11-6-4-3-5-7-11)8-15(18)14(13)10-17(16)20-2/h3-7,9-10,12H,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8819 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.4988	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.157048	Sterimol/B1: 2.4647	Sterimol/B2: 3.30422	Sterimol/B3: 4.85279
Sterimol/B4: 9.07417	Sterimol/L: 13.9387

Surface and Volume Properties
Accessible surface: 502.55	Positive charged surface: 346.109	Negative charged surface: 156.441	Volume: 262.75
Hydrophobic surface: 438.896	Hydrophilic surface: 63.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.