MMsINC Database Search


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MMsINC code: MMs00590312

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(c1ccc(OC)cc1)c1cc2c3c([nH]c2cc1)C(=O)CCC3

InChI:

InChI=1/C19H17NO3/c1-22-12-5-7-13(8-6-12)23-14-9-10-17-16(11-14)15-3-2-4-18(21)19(15)20-17/h5-11,20H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9856 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.23326	SlogP: 4.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0657637	Sterimol/B1: 2.99484	Sterimol/B2: 3.1273	Sterimol/B3: 4.77259
Sterimol/B4: 6.52993	Sterimol/L: 17.0079

Surface and Volume Properties
Accessible surface: 553.664	Positive charged surface: 359.284	Negative charged surface: 189.561	Volume: 293.875
Hydrophobic surface: 468.465	Hydrophilic surface: 85.199

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