MMsINC Database Search


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MMsINC code: MMs00653599

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CCCc2cc(ccc12)C

InChI:

InChI=1/C18H17NO3/c1-12-4-6-15-13(9-12)3-2-8-19(15)18(20)14-5-7-16-17(10-14)22-11-21-16/h4-7,9-10H,2-3,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.295 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.06354	SlogP: 3.31669	Reactive groups: 0

Topological Properties
Globularity: 0.0435956	Sterimol/B1: 3.16304	Sterimol/B2: 3.28465	Sterimol/B3: 3.42207
Sterimol/B4: 5.98279	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 522.844	Positive charged surface: 341.576	Negative charged surface: 181.268	Volume: 281.625
Hydrophobic surface: 440.96	Hydrophilic surface: 81.884

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

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.