MMsINC Database Search


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MMsINC code: MMs02749420

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2c(cccc2)C(Oc2cc(N(C)C)ccc2)=CC1=O

InChI:

InChI=1/C17H15NO3/c1-18(2)12-6-5-7-13(10-12)20-16-11-17(19)21-15-9-4-3-8-14(15)16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.657 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.51715	SlogP: 3.0915	Reactive groups: 0

Topological Properties
Globularity: 0.10787	Sterimol/B1: 3.67903	Sterimol/B2: 3.95362	Sterimol/B3: 4.35887
Sterimol/B4: 5.8269	Sterimol/L: 14.3781

Surface and Volume Properties
Accessible surface: 504.997	Positive charged surface: 326.374	Negative charged surface: 178.623	Volume: 268.875
Hydrophobic surface: 439.769	Hydrophilic surface: 65.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.