MMsINC Database Search


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MMsINC code: MMs02097609

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1CC(=Cc2c1c(OC)ccc2)C(OCc1cccnc1)=O

InChI:

InChI=1/C17H15NO4/c1-20-15-6-2-5-13-8-14(11-21-16(13)15)17(19)22-10-12-4-3-7-18-9-12/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7734 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.04138	SlogP: 2.8758	Reactive groups: 0

Topological Properties
Globularity: 0.0353488	Sterimol/B1: 2.5673	Sterimol/B2: 3.61541	Sterimol/B3: 3.64802
Sterimol/B4: 7.18906	Sterimol/L: 16.2414

Surface and Volume Properties
Accessible surface: 548.795	Positive charged surface: 388.698	Negative charged surface: 160.097	Volume: 279.25
Hydrophobic surface: 461.251	Hydrophilic surface: 87.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.