MMsINC Database Search


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MMsINC code: MMs01901075

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(ccc(OCC)c2)C(C(C(O)=O)=C1N)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-2-22-12-8-9-13-14(10-12)23-17(19)16(18(20)21)15(13)11-6-4-3-5-7-11/h3-10,15H,2,19H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9335 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.28351	SlogP: 2.8645	Reactive groups: 0

Topological Properties
Globularity: 0.114225	Sterimol/B1: 4.16296	Sterimol/B2: 4.17787	Sterimol/B3: 5.28072
Sterimol/B4: 5.58623	Sterimol/L: 15.1525

Surface and Volume Properties
Accessible surface: 549.915	Positive charged surface: 343.453	Negative charged surface: 206.463	Volume: 290.625
Hydrophobic surface: 384.365	Hydrophilic surface: 165.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01901076
IBS-ZINC04844204