MMsINC Database Search


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MMsINC code: MMs03276933

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)\C=C\C

InChI:

InChI=1/C18H14O4/c1-2-5-16(19)21-11-13-10-17(20)22-15-9-8-12-6-3-4-7-14(12)18(13)15/h2-10H,11H2,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4261 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.89327	SlogP: 3.2615	Reactive groups: 0

Topological Properties
Globularity: 0.0199431	Sterimol/B1: 2.35319	Sterimol/B2: 3.06824	Sterimol/B3: 4.88777
Sterimol/B4: 6.67071	Sterimol/L: 15.9545

Surface and Volume Properties
Accessible surface: 530.45	Positive charged surface: 277.698	Negative charged surface: 243.747	Volume: 278.5
Hydrophobic surface: 407.672	Hydrophilic surface: 122.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.