MMsINC Database Search


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MMsINC code: MMs02313508

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O=C1N(C(CCc2ccccc2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6463 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.96171	SlogP: 2.36857	Reactive groups: 0

Topological Properties
Globularity: 0.128095	Sterimol/B1: 2.80555	Sterimol/B2: 3.56238	Sterimol/B3: 4.35198
Sterimol/B4: 8.06506	Sterimol/L: 14.7968

Surface and Volume Properties
Accessible surface: 536.375	Positive charged surface: 280.216	Negative charged surface: 256.159	Volume: 287.25
Hydrophobic surface: 394.696	Hydrophilic surface: 141.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02313509
NCID-ZINC01678826