MMsINC Database Search


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MMsINC code: MMs02227596

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c2c(nc1-c1ccccc1)cccc2C(C(O)=O)C

InChI:

InChI=1/C16H13NO3/c1-10(16(18)19)12-8-5-9-13-14(12)20-15(17-13)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4334 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.93319	SlogP: 3.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0532793	Sterimol/B1: 2.35247	Sterimol/B2: 3.08869	Sterimol/B3: 5.05358
Sterimol/B4: 6.70545	Sterimol/L: 13.8742

Surface and Volume Properties
Accessible surface: 499.496	Positive charged surface: 286.792	Negative charged surface: 212.704	Volume: 252.25
Hydrophobic surface: 357.589	Hydrophilic surface: 141.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02227597
NCID-ZINC01566229