MMsINC Database Search


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MMsINC code: MMs01376511

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(Cc2c(cc(cc2)C)C1=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-11-4-7-14(8-5-11)19-17(20)16-10-13-6-3-12(2)9-15(13)18(21)22-16/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8133 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.89475	SlogP: 3.02361	Reactive groups: 0

Topological Properties
Globularity: 0.0119037	Sterimol/B1: 2.51296	Sterimol/B2: 3.11924	Sterimol/B3: 3.96826
Sterimol/B4: 4.93692	Sterimol/L: 18.2641

Surface and Volume Properties
Accessible surface: 552.23	Positive charged surface: 315.947	Negative charged surface: 236.284	Volume: 285.25
Hydrophobic surface: 454.127	Hydrophilic surface: 98.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.