MMsINC Database Search


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MMsINC code: MMs02099998

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1CC(=Cc2cc(OC)ccc12)C(OCc1cccnc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5959 kcal/mol

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

Topological Properties
Globularity: 0.0310679	Sterimol/B1: 3.21175	Sterimol/B2: 4.03596	Sterimol/B3: 4.16745
Sterimol/B4: 4.27787	Sterimol/L: 18.8089

Surface and Volume Properties
Accessible surface: 551.88	Positive charged surface: 387.545	Negative charged surface: 164.335	Volume: 279.625
Hydrophobic surface: 460.486	Hydrophilic surface: 91.394

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.